# PoseBusters Benchmark set

Index of the 428 recent protein-ligand crystal structures in the PoseBusters docking benchmark, with the 308-complex subset flagged, ligand SMILES, and RCSB links.

Rows428

Last updatedOctober 5, 2026

Version2026.10.05

License[CC BY 4.0](https://creativecommons.org/licenses/by/4.0/)

FormatsCSV, JSON

SourcesPoseBusters paper data (Zenodo), PoseBusters 308-complex identifier list, Buttenschoen, Morris and Deane (2024), Chemical Science, RCSB Protein Data Bank and Chemical Component Dictionary

Citation

[CSV](https://proteiniq.io/datasets/posebusters-benchmark/download?format=csv)[JSON](https://proteiniq.io/datasets/posebusters-benchmark/download?format=json)

|  |  |  |  |  |  |  |  |  |  |  |
| --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- |
| [5S8I](https://www.rcsb.org/structure/5S8I) | [2LY](https://www.rcsb.org/ligand/2LY) | N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide | PH-interacting protein | 1.30 | 2021-01-13 | 100.0 | No | `CNC(=O)c1scc2c1OCCO2` | C8H9NO3S |  |
| [5SAK](https://www.rcsb.org/structure/5SAK) | [ZRY](https://www.rcsb.org/ligand/ZRY) | (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine | Endothiapepsin | 1.10 | 2021-09-01 | 100.0 | Yes | `NC1=N/C(=N\Nc2ccccc2)c2ccccc21` | C14H12N4 |  |
| [5SB2](https://www.rcsb.org/structure/5SB2) | [1K2](https://www.rcsb.org/ligand/1K2) | 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide | Epithelial discoidin domain-containing receptor 1 | 1.60 | 2022-06-29 | 100.0 | Yes | `O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1` | C24H20ClN3O2 |  |
| [5SD5](https://www.rcsb.org/structure/5SD5) | [HWI](https://www.rcsb.org/ligand/HWI) | 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid | Dihydrofolate reductase | 1.20 | 2022-02-09 | 100.0 | Yes | `CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C(=O)O)C1` | C20H27N5O4 |  |
| [5SIS](https://www.rcsb.org/structure/5SIS) | [JSM](https://www.rcsb.org/ligand/JSM) | N~4~,1-dimethyl-N~4~-[2-(methylamino)ethyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1.85 | 2022-10-12 | 100.0 | Yes | `CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1` | C23H25N7O2 |  |
| [6M2B](https://www.rcsb.org/structure/6M2B) | [EZO](https://www.rcsb.org/ligand/EZO) | 2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1.76 | 2021-03-03 | 27.4 | Yes | `CN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1` | C18H14ClN3O2S |  |
| [6M73](https://www.rcsb.org/structure/6M73) | [FNR](https://www.rcsb.org/ligand/FNR) | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL | L-lactate oxidase | 1.70 | 2021-03-17 | 35.6 | Yes | `Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2` | C17H23N4O9P |  |
| [6T88](https://www.rcsb.org/structure/6T88) | [MWQ](https://www.rcsb.org/ligand/MWQ) | 3-(1~{H}-imidazol-5-yl)propanoic acid | Urocanate reductase | 1.40 | 2021-03-03 | 25.9 | Yes | `O=C(O)CCc1cnc[nH]1` | C6H8N2O2 |  |
| [6TW5](https://www.rcsb.org/structure/6TW5) | [9M2](https://www.rcsb.org/ligand/9M2) | 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine | Glycylpeptide N-tetradecanoyltransferase | 1.55 | 2021-07-21 | 99.2 | Yes | `Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(CN(C)C)c2c1` | C24H28FN5O |  |
| [6TW7](https://www.rcsb.org/structure/6TW7) | [NZB](https://www.rcsb.org/ligand/NZB) | [(5-{4-fluoro-2-[2-(pyridin-3-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine | Glycylpeptide N-tetradecanoyltransferase | 1.40 | 2021-07-21 | 97.8 | Yes | `CN(C)Cc1[nH]nc2ccc(-c3ccc(F)cc3OCCc3cccnc3)cc12` | C23H23FN4O |  |
| [6VS3](https://www.rcsb.org/structure/6VS3) | [R6V](https://www.rcsb.org/ligand/R6V) | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | Tyrosine-protein kinase JAK2 | 2.00 | 2021-02-17 | 99.4 | No | `N#CC[C@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1` | C28H32N8 |  |
| [6VTA](https://www.rcsb.org/structure/6VTA) | [AKN](https://www.rcsb.org/ligand/AKN) | (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide | Aminoglycoside 2'-N-acetyltransferase | 1.42 | 2021-06-02 | 28.7 | Yes | `NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O` | C22H43N5O13 |  |
| [6W59](https://www.rcsb.org/structure/6W59) | [SZD](https://www.rcsb.org/ligand/SZD) | 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide | Malic enzyme | 1.95 | 2021-03-17 | 38.8 | No | `O=C(Nc1cccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1cc(F)cc(F)c1` | C20H13F5N2O4S |  |
| [6WTN](https://www.rcsb.org/structure/6WTN) | [RXT](https://www.rcsb.org/ligand/RXT) | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | Tyrosine-protein kinase JAK2 | 1.83 | 2021-05-05 | 96.8 | Yes | `N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1` | C17H18N6 |  |
| [6X8D](https://www.rcsb.org/structure/6X8D) | [ARA](https://www.rcsb.org/ligand/ARA) | alpha-L-arabinopyranose | Antifreeze protein | 1.00 | 2021-06-02 | 27.9 | No | `O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O` | C5H10O5 |  |
| [6XAF](https://www.rcsb.org/structure/6XAF) | [GDP](https://www.rcsb.org/ligand/GDP) | GUANOSINE-5'-DIPHOSPHATE | Leucine-rich repeat serine/threonine-protein kinase 2 | 1.97 | 2021-06-09 | 30.1 | No | `Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1` | C10H15N5O11P2 |  |
| [6XBO](https://www.rcsb.org/structure/6XBO) | [5MC](https://www.rcsb.org/ligand/5MC) | 5-METHYLCYTIDINE-5'-MONOPHOSPHATE | CMP-sialic acid transporter | 1.80 | 2021-06-09 | 100.0 | Yes | `Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N` | C10H16N3O8P |  |
| [6XCT](https://www.rcsb.org/structure/6XCT) | [478](https://www.rcsb.org/ligand/478) | {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Pepsin A | 1.99 | 2021-06-16 | 51.2 | Yes | `CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1` | C25H35N3O6S |  |
| [6XG5](https://www.rcsb.org/structure/6XG5) | [TOP](https://www.rcsb.org/ligand/TOP) | TRIMETHOPRIM | Dihydrofolate reductase | 1.90 | 2021-03-24 | 95.2 | Yes | `COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC` | C14H18N4O3 |  |
| [6XHT](https://www.rcsb.org/structure/6XHT) | [V2V](https://www.rcsb.org/ligand/V2V) | CDP-ribitol | Ribitol-5-phosphate cytidylyltransferase 1 | 1.80 | 2021-04-21 | 28.0 | Yes | `Nc1ccn([C@@H]2OC(COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1` | C14H25N3O15P2 |  |
| [6XM9](https://www.rcsb.org/structure/6XM9) | [V55](https://www.rcsb.org/ligand/V55) | 4-hydroxy-3-methoxybenzaldehyde | Dioxygenase | 1.65 | 2021-05-12 | 24.1 | Yes | `COc1cc(C=O)ccc1O` | C8H8O3 |  |
| [6XUM](https://www.rcsb.org/structure/6XUM) | [30L](https://www.rcsb.org/ligand/30L) | {5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid | Aldo-keto reductase family 1 member B1 | 0.97 | 2021-02-03 | 47.2 | No | `O=C(O)COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1` | C16H13FN2O6 |  |
| [6Y7L](https://www.rcsb.org/structure/6Y7L) | [QMG](https://www.rcsb.org/ligand/QMG) | 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide | Bromodomain-containing protein 9 | 1.80 | 2021-03-31 | 100.0 | No | `CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12` | C20H19N3O2 |  |
| [6YDY](https://www.rcsb.org/structure/6YDY) | [K73](https://www.rcsb.org/ligand/K73) | (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide | Serine protease 1 | 1.45 | 2021-03-31 | 98.8 | No | `NCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1` | C22H28N4O2 |  |
| [6YJA](https://www.rcsb.org/structure/6YJA) | [2BA](https://www.rcsb.org/ligand/2BA) | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide | Cyclic di-AMP receptor B | 1.70 | 2021-04-14 | 29.3 | Yes | `Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]2[C@H]1O` | C20H24N10O12P2 |  |
| [6YMS](https://www.rcsb.org/structure/6YMS) | [OZH](https://www.rcsb.org/ligand/OZH) | (2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid | Thermolysin | 1.32 | 2021-04-21 | 100.0 | Yes | `CC(C)C[C@H](NC(=O)CNP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O` | C24H32N3O7P |  |
| [6YQV](https://www.rcsb.org/structure/6YQV) | [8K2](https://www.rcsb.org/ligand/8K2) | 5-chloranylthiophene-2-sulfonamide | Prothrombin | 1.45 | 2021-04-28 | 100.0 | Yes | `NS(=O)(=O)c1ccc(Cl)s1` | C4H4ClNO2S2 |  |
| [6YQW](https://www.rcsb.org/structure/6YQW) | [82I](https://www.rcsb.org/ligand/82I) | 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one | Bromodomain-containing protein 9 | 1.50 | 2021-04-14 | 100.0 | Yes | `CNc1cnn(C)c(=O)c1Cl` | C6H8ClN3O |  |
| [6YR2](https://www.rcsb.org/structure/6YR2) | [T1C](https://www.rcsb.org/ligand/T1C) | TIGECYCLINE | Tetracycline repressor protein class D | 1.95 | 2021-04-28 | 100.0 | Yes | `C[NH+](C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O` | C29H41N5O8+2 |  |
| [6YRV](https://www.rcsb.org/structure/6YRV) | [PJ8](https://www.rcsb.org/ligand/PJ8) | heptadecane | Fatty acid photodecarboxylase, chloroplastic | 1.94 | 2021-04-21 | 32.0 | Yes | `CCCCCCCCCCCCCCCCC` | C17H36 |  |
| [6YSP](https://www.rcsb.org/structure/6YSP) | [PAL](https://www.rcsb.org/ligand/PAL) | N-(PHOSPHONACETYL)-L-ASPARTIC ACID | Aspartate carbamoyltransferase, chloroplastic | 1.38 | 2021-03-03 | 42.8 | Yes | `O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O` | C6H10NO8P |  |
| [6YT6](https://www.rcsb.org/structure/6YT6) | [PKE](https://www.rcsb.org/ligand/PKE) | ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide | Focal adhesion kinase 1 | 1.54 | 2021-02-10 | 100.0 | Yes | `CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O` | C20H21N7O3S |  |
| [6YYO](https://www.rcsb.org/structure/6YYO) | [Q1K](https://www.rcsb.org/ligand/Q1K) | 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine | Cathepsin S | 1.50 | 2021-05-12 | 99.6 | Yes | `CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1` | C10H14N6O2S |  |
| [6Z0R](https://www.rcsb.org/structure/6Z0R) | [Q4H](https://www.rcsb.org/ligand/Q4H) | 4-azanylpyrimidine-5-carbonitrile | Phosphoribosylaminoimidazole-succinocarboxamide synthase | 1.31 | 2021-05-19 | 29.4 | Yes | `N#Cc1cncnc1N` | C5H4N4 |  |
| [6Z14](https://www.rcsb.org/structure/6Z14) | [Q4Z](https://www.rcsb.org/ligand/Q4Z) | [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate | beta-N-acetylhexosaminidase | 1.67 | 2021-05-19 | 16.4 | Yes | `CC1=[NH+][C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O` | C8H13NO8S |  |
| [6Z1C](https://www.rcsb.org/structure/6Z1C) | [7EY](https://www.rcsb.org/ligand/7EY) | 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid | Casein kinase II subunit alpha-1 | 1.75 | 2021-03-24 | 91.6 | Yes | `Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1` | C16H14N2O2S2 |  |
| [6Z2C](https://www.rcsb.org/structure/6Z2C) | [Q5E](https://www.rcsb.org/ligand/Q5E) | 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione | Neutrophil gelatinase-associated lipocalin | 1.80 | 2021-05-26 | 89.9 | Yes | `O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl` | C15H13Cl6NO4 |  |
| [6Z4N](https://www.rcsb.org/structure/6Z4N) | [Q7B](https://www.rcsb.org/ligand/Q7B) | (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid | Cysteine synthase A | 1.20 | 2021-04-07 | 98.8 | Yes | `Cc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1` | C18H18O2 |  |
| [6Z5Z](https://www.rcsb.org/structure/6Z5Z) | [BDF](https://www.rcsb.org/ligand/BDF) | beta-D-fructopyranose | Fucose-binding lectin protein | 1.12 | 2021-04-14 | 96.7 | No | `OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O` | C6H12O6 |  |
| [6ZAE](https://www.rcsb.org/structure/6ZAE) | [ACV](https://www.rcsb.org/ligand/ACV) | L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE | Isopenicillin N synthase | 1.40 | 2021-06-09 | 25.7 | Yes | `CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O` | C14H25N3O6S |  |
| [6ZC3](https://www.rcsb.org/structure/6ZC3) | [JOR](https://www.rcsb.org/ligand/JOR) | 5-fluoranyl-2-(methylsulfonylamino)benzoic acid | Segment polarity protein dishevelled homolog DVL-3 | 1.67 | 2021-06-23 | 84.2 | Yes | `CS(=O)(=O)Nc1ccc(F)cc1C(=O)O` | C8H8FNO4S |  |
| [6ZCY](https://www.rcsb.org/structure/6ZCY) | [QF8](https://www.rcsb.org/ligand/QF8) | ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide | Tyrosine-protein kinase SYK | 1.81 | 2021-06-23 | 100.0 | Yes | `CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCNC5)c(C)n4)n3)cc12` | C22H26N10O |  |
| [6ZK5](https://www.rcsb.org/structure/6ZK5) | [IMH](https://www.rcsb.org/ligand/IMH) | 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL | uridine nucleosidase | 1.90 | 2022-01-12 | 32.4 | Yes | `O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12` | C11H14N4O4 |  |
| [6ZPB](https://www.rcsb.org/structure/6ZPB) | [3D1](https://www.rcsb.org/ligand/3D1) | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol | DatZ | 1.72 | 2021-03-03 | 27.6 | Yes | `Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1` | C10H13N5O3 |  |
| [6ZR8](https://www.rcsb.org/structure/6ZR8) | [QOZ](https://www.rcsb.org/ligand/QOZ) | 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide | Carbonic anhydrase 2 | 1.79 | 2021-06-16 | 100.0 | No | `NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1` | C25H28N4O3S |  |
| [6ZT2](https://www.rcsb.org/structure/6ZT2) | [QPK](https://www.rcsb.org/ligand/QPK) | 3-chloranyl-2,6-bis(fluoranyl)phenol | L-fucose dehydrogenase | 1.95 | 2021-07-28 | 32.6 | No | `Oc1c(F)ccc(Cl)c1F` | C6H3ClF2O |  |
| [6ZX3](https://www.rcsb.org/structure/6ZX3) | [QRZ](https://www.rcsb.org/ligand/QRZ) | [(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | Uridine 5'-monophosphate synthase | 1.15 | 2022-02-23 | 100.0 | No | `NC(=S)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O` | C10H14N3O9PS |  |
| [6ZXQ](https://www.rcsb.org/structure/6ZXQ) | [IMO](https://www.rcsb.org/ligand/IMO) | 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE | Adenylosuccinate synthetase | 1.40 | 2021-08-11 | 46.1 | No | `O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(OP(=O)(O)O)ncnc32)[C@H](O)[C@@H]1O` | C10H14N4O11P2 |  |
| [7A1P](https://www.rcsb.org/structure/7A1P) | [QW2](https://www.rcsb.org/ligand/QW2) | (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid | Hypoxia-inducible factor 1-alpha inhibitor | 1.76 | 2021-08-25 | 100.0 | Yes | `CCC[C@@H](CC(=O)C(=O)O)C(=O)O` | C8H12O5 |  |
| [7A9E](https://www.rcsb.org/structure/7A9E) | [R4W](https://www.rcsb.org/ligand/R4W) | 1-methylsulfonylethane | Queuine tRNA-ribosyltransferase | 1.76 | 2021-06-16 | 99.0 | Yes | `CCS(C)(=O)=O` | C3H8O2S |  |
| [7A9H](https://www.rcsb.org/structure/7A9H) | [TPP](https://www.rcsb.org/ligand/TPP) | THIAMINE DIPHOSPHATE | 1-deoxy-D-xylulose-5-phosphate synthase | 1.85 | 2022-03-23 | 41.1 | Yes | `Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1` | C12H19N4O7P2S+ |  |
| [7AA0](https://www.rcsb.org/structure/7AA0) | [R6B](https://www.rcsb.org/ligand/R6B) | (~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid | Cellular retinoic acid-binding protein 2 | 1.82 | 2021-02-17 | 100.0 | No | `CC(C)N1CCC(C)(C)c2cc(-c3ccc(/C=C/C(=O)O)cc3)ccc21` | C23H27NO2 |  |
| [7AFX](https://www.rcsb.org/structure/7AFX) | [R9K](https://www.rcsb.org/ligand/R9K) | 3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid | beta-lactamase | 1.64 | 2021-10-06 | 100.0 | Yes | `Cc1cccc2c(-c3ccccc3Cl)c(C(=O)O)[nH]c12` | C16H12ClNO2 |  |
| [7AKL](https://www.rcsb.org/structure/7AKL) | [RK5](https://www.rcsb.org/ligand/RK5) | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 2.00 | 2021-05-26 | 97.2 | Yes | `Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C` | C15H15N3O |  |
| [7AMC](https://www.rcsb.org/structure/7AMC) | [73B](https://www.rcsb.org/ligand/73B) | 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid | Putative bromodomain-containing protein 3, brd3 | 1.22 | 2021-10-20 | 47.3 | No | `CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C` | C25H23ClN2O3 |  |
| [7AN5](https://www.rcsb.org/structure/7AN5) | [RDH](https://www.rcsb.org/ligand/RDH) | 3-[(1-Carboxyvinyl)oxy]benzoic acid | Chorismate dehydratase | 1.91 | 2022-04-20 | 28.2 | Yes | `C=C(Oc1cccc(C(=O)O)c1)C(=O)O` | C10H8O5 |  |
| [7AS1](https://www.rcsb.org/structure/7AS1) | [21G](https://www.rcsb.org/ligand/21G) | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid | Polymerase basic protein 2 | 1.50 | 2021-02-24 | 94.5 | No | `O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F` | C20H19F2N5O2 |  |
| [7AVI](https://www.rcsb.org/structure/7AVI) | [S2Q](https://www.rcsb.org/ligand/S2Q) | 3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide | Son of sevenless homolog 1 | 1.93 | 2021-03-24 | 99.8 | No | `CC(C)c1noc2ncc(C(=O)N[C@H](C)c3cccc(S(N)(=O)=O)c3)cc12` | C18H20N4O4S |  |
| [7B0E](https://www.rcsb.org/structure/7B0E) | [C2E](https://www.rcsb.org/ligand/C2E) | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) | NADP-dependent oxidoreductase domain-containing protein | 1.40 | 2021-12-01 | 27.8 | No | `Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1` | C20H24N10O14P2 |  |
| [7B2C](https://www.rcsb.org/structure/7B2C) | [TP7](https://www.rcsb.org/ligand/TP7) | Coenzyme B | coenzyme-B sulfoethylthiotransferase | 1.80 | 2021-07-14 | 48.4 | Yes | `C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O` | C11H22NO7PS |  |
| [7B94](https://www.rcsb.org/structure/7B94) | [ANP](https://www.rcsb.org/ligand/ANP) | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Dual specificity mitogen-activated protein kinase kinase 1 | 2.00 | 2021-03-03 | 93.9 | Yes | `Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O` | C10H17N6O12P3 |  |
| [7BA0](https://www.rcsb.org/structure/7BA0) | [T5H](https://www.rcsb.org/ligand/T5H) | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione | Peptidyl-prolyl cis-trans isomerase FKBP5 | 1.14 | 2021-03-17 | 96.9 | No | `COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OC[C@H](O)[C@H](O)COc3cccc2c3)cc1OC` | C43H55NO11 |  |
| [7BCP](https://www.rcsb.org/structure/7BCP) | [GCO](https://www.rcsb.org/ligand/GCO) | D-gluconic acid | Putative TRAP transporter solute receptor DctP | 2.00 | 2021-04-07 | 30.7 | Yes | `O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO` | C6H12O7 |  |
| [7BHX](https://www.rcsb.org/structure/7BHX) | [TO5](https://www.rcsb.org/ligand/TO5) | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one | S-adenosylmethionine synthase isoform type-2 | 1.08 | 2021-04-21 | 99.7 | No | `CN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12` | C15H13ClN4O |  |
| [7BJ6](https://www.rcsb.org/structure/7BJ6) | [TVK](https://www.rcsb.org/ligand/TVK) | (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one | E3 ubiquitin-protein ligase Mdm2 | 1.59 | 2021-04-07 | 100.0 | No | `CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1` | C28H27Cl2FN2O4 |  |
| [7BJJ](https://www.rcsb.org/structure/7BJJ) | [TVW](https://www.rcsb.org/ligand/TVW) | 1H-pyrazolo[3,4-d]pyrimidin-4-amine | Serine/threonine-protein kinase Chk1 | 1.80 | 2021-07-07 | 100.0 | Yes | `Nc1ncnc2n[nH]cc12` | C5H5N5 |  |
| [7BKA](https://www.rcsb.org/structure/7BKA) | [4JC](https://www.rcsb.org/ligand/4JC) | 4-ethylbenzenesulfonamide | 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase | 1.88 | 2022-03-02 | 100.0 | Yes | `CCc1ccc(S(N)(=O)=O)cc1` | C8H11NO2S |  |
| [7BLA](https://www.rcsb.org/structure/7BLA) | [WCS](https://www.rcsb.org/ligand/WCS) | 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine | Bromodomain adjacent to zinc finger domain protein 2A | 1.09 | 2022-03-02 | 98.1 | No | `CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1` | C22H30N6O3S |  |
| [7BLG](https://www.rcsb.org/structure/7BLG) | [GAL](https://www.rcsb.org/ligand/GAL) | beta-D-galactopyranose | Carbohydrate-binding protein | 1.18 | 2022-03-02 | 32.7 | No | `OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O` | C6H12O6 |  |
| [7BMI](https://www.rcsb.org/structure/7BMI) | [U4B](https://www.rcsb.org/ligand/U4B) | 3-fluoranylpyridine-2,4-dicarboxylic acid | Aspartyl/asparaginyl beta-hydroxylase | 1.66 | 2021-06-02 | 89.7 | Yes | `O=C(O)c1ccnc(C(=O)O)c1F` | C7H4FNO4 |  |
| [7BNH](https://www.rcsb.org/structure/7BNH) | [BEZ](https://www.rcsb.org/ligand/BEZ) | BENZOIC ACID | Lysostaphin | 0.84 | 2021-02-17 | 69.8 | Yes | `O=C(O)c1ccccc1` | C7H6O2 |  |
| [7BTT](https://www.rcsb.org/structure/7BTT) | [F8R](https://www.rcsb.org/ligand/F8R) | 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone | ALK tyrosine kinase receptor | 1.86 | 2021-04-07 | 99.4 | Yes | `COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2` | C28H33N7O4S |  |
| [7C0U](https://www.rcsb.org/structure/7C0U) | [FGO](https://www.rcsb.org/ligand/FGO) | [(1S,3R,3aR,6aS)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-1-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate | Sugar ABC transporter, periplasmic sugar-binding protein | 1.80 | 2021-03-10 | 28.3 | Yes | `Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)[C@H]3CC(O)(O)C[C@H]32)c(=O)[nH]1` | C22H28N7O13P |  |
| [7C3U](https://www.rcsb.org/structure/7C3U) | [AZG](https://www.rcsb.org/ligand/AZG) | 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL | Cytidine and deoxycytidylate deaminase zinc-binding region | 1.86 | 2021-05-26 | 29.5 | Yes | `Nc1nc(O)c2[nH]nnc2n1` | C4H4N6O |  |
| [7C6P](https://www.rcsb.org/structure/7C6P) | [SQH](https://www.rcsb.org/ligand/SQH) | 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one | Bromodomain-containing protein 4 | 1.73 | 2021-05-12 | 100.0 | No | `O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12` | C15H10O6 |  |
| [7C8Q](https://www.rcsb.org/structure/7C8Q) | [DSG](https://www.rcsb.org/ligand/DSG) | D-ASPARAGINE | asparaginase | 1.89 | 2021-06-09 | 31.1 | Yes | `NC(=O)C[C@@H](N)C(=O)O` | C4H8N2O3 |  |
| [7CD9](https://www.rcsb.org/structure/7CD9) | [FVR](https://www.rcsb.org/ligand/FVR) | 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one | Histone-lysine N-methyltransferase SETDB1 | 1.60 | 2021-04-07 | 98.8 | Yes | `CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1` | C26H29N5O2 |  |
| [7CIJ](https://www.rcsb.org/structure/7CIJ) | [G0C](https://www.rcsb.org/ligand/G0C) | [6-methyl-4-[(E)-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate | L-methionine decarboxylase | 1.61 | 2021-01-27 | 20.8 | Yes | `CSCCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1O` | C12H19N2O5PS |  |
| [7CL8](https://www.rcsb.org/structure/7CL8) | [TES](https://www.rcsb.org/ligand/TES) | TESTOSTERONE | Cytochrome P450 hydroxylase | 1.42 | 2021-07-21 | 28.6 | Yes | `C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O` | C19H28O2 |  |
| [7CNQ](https://www.rcsb.org/structure/7CNQ) | [G8X](https://www.rcsb.org/ligand/G8X) | (2~{S},3~{R})-3-oxidanylpyrrolidine-2-carboxylic acid | Cis-3-hydroxy-L-proline dehydratase | 2.00 | 2021-06-16 | 20.9 | Yes | `O=C(O)[C@H]1NCC[C@H]1O` | C5H9NO3 |  |
| [7CNS](https://www.rcsb.org/structure/7CNS) | [PMV](https://www.rcsb.org/ligand/PMV) | (3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID | Phosphomevalonate dehydratase large subunit | 1.90 | 2021-06-16 | 34.3 | Yes | `C[C@@](O)(CCOP(=O)(O)O)CC(=O)O` | C6H13O7P |  |
| [7CTM](https://www.rcsb.org/structure/7CTM) | [BDP](https://www.rcsb.org/ligand/BDP) | beta-D-glucopyranuronic acid | Alpha-glucosidase, putative | 1.85 | 2021-09-01 | 21.3 | Yes | `O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O` | C6H10O7 |  |
| [7CUO](https://www.rcsb.org/structure/7CUO) | [PHB](https://www.rcsb.org/ligand/PHB) | P-HYDROXYBENZOIC ACID | Transcription factor | 2.00 | 2021-05-05 | 32.2 | Yes | `O=C(O)c1ccc(O)cc1` | C7H6O3 |  |
| [7D0P](https://www.rcsb.org/structure/7D0P) | [1VU](https://www.rcsb.org/ligand/1VU) | propionyl Coenzyme A | Histone acetyltransferase KAT7 | 1.80 | 2021-07-07 | 99.3 | No | `CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O` | C24H40N7O17P3S |  |
| [7D5C](https://www.rcsb.org/structure/7D5C) | [GV6](https://www.rcsb.org/ligand/GV6) | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S,3S)-2-azanyl-3-methyl-pentanoate | Isoleucine--tRNA ligase, cytoplasmic | 1.90 | 2021-02-24 | 32.3 | Yes | `CC[C@H](C)[C@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O` | C16H25N6O8P |  |
| [7D6O](https://www.rcsb.org/structure/7D6O) | [MTE](https://www.rcsb.org/ligand/MTE) | PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER | - | - | 2021-10-06 | 56.8 | Yes | `Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2` | C10H14N5O6PS2 |  |
| [7D8Q](https://www.rcsb.org/structure/7D8Q) | [GZF](https://www.rcsb.org/ligand/GZF) | [(2R,3R,4S,5S)-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate | Nucleoside triphosphate/diphosphate phosphatase | 1.50 | 2021-03-17 | 26.1 | No | `Nc1nc(O)c2ncn([C@H]3O[C@H](COP(=O)(O)OP(O)(O)=S)[C@H](O)[C@@H]3O)c2n1` | C10H15N5O10P2S |  |
| [7D9L](https://www.rcsb.org/structure/7D9L) | [GSF](https://www.rcsb.org/ligand/GSF) | L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE | Glutaredoxin 2 | 1.61 | 2021-10-27 | 28.4 | No | `N[C@@H](CCC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O` | C10H17N3O8S |  |
| [7DIN](https://www.rcsb.org/structure/7DIN) | [MPO](https://www.rcsb.org/ligand/MPO) | 3[N-MORPHOLINO]PROPANE SULFONIC ACID | Glutaredoxin-1 | 1.80 | 2021-11-24 | 34.2 | No | `O=S(=O)(O)CCCN1CCOCC1` | C7H15NO4S |  |
| [7DKT](https://www.rcsb.org/structure/7DKT) | [GLF](https://www.rcsb.org/ligand/GLF) | alpha-D-glucopyranosyl fluoride | Glucosylceramidase | 1.65 | 2021-06-23 | 99.9 | Yes | `OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O` | C6H11FO5 |  |
| [7DQL](https://www.rcsb.org/structure/7DQL) | [4CL](https://www.rcsb.org/ligand/4CL) | 4-CHLOROBENZENE-1,2-DIOL | DNA gyrase subunit B | 1.93 | 2021-10-27 | 100.0 | Yes | `Oc1ccc(Cl)cc1O` | C6H5ClO2 |  |
| [7DUA](https://www.rcsb.org/structure/7DUA) | [HJ0](https://www.rcsb.org/ligand/HJ0) | 4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide | Proto-oncogene tyrosine-protein kinase receptor Ret | 1.64 | 2022-01-12 | 100.0 | Yes | `Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1` | C15H17N7O |  |
| [7E2S](https://www.rcsb.org/structure/7E2S) | [BLA](https://www.rcsb.org/ligand/BLA) | BILIVERDINE IX ALPHA | Ycf53-like protein | 1.05 | 2021-08-25 | 100.0 | No | `C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O` | C33H34N4O6 |  |
| [7E4L](https://www.rcsb.org/structure/7E4L) | [MDN](https://www.rcsb.org/ligand/MDN) | METHYLENEDIPHOSPHONIC ACID | Carbohydrate kinase PfkB domain-containing protein | 1.60 | 2021-05-05 | 23.4 | Yes | `O=P(O)(O)CP(=O)(O)O` | CH6O6P2 |  |
| [7EBG](https://www.rcsb.org/structure/7EBG) | [J0L](https://www.rcsb.org/ligand/J0L) | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | 1.95 | 2021-08-04 | 97.3 | Yes | `CNc1cccc2c1NC(=O)C2(C)C` | C11H14N2O |  |
| [7ECR](https://www.rcsb.org/structure/7ECR) | [SIN](https://www.rcsb.org/ligand/SIN) | SUCCINIC ACID | Glutamate dehydrogenase | 1.73 | 2021-12-08 | 18.5 | Yes | `O=C(O)CCC(=O)O` | C4H6O4 |  |
| [7ED2](https://www.rcsb.org/structure/7ED2) | [A3P](https://www.rcsb.org/ligand/A3P) | ADENOSINE-3'-5'-DIPHOSPHATE | Sfp-type phosphopantetheinyl transferase | 1.65 | 2022-03-16 | 30.1 | Yes | `Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O` | C10H15N5O10P2 |  |
| [7ELT](https://www.rcsb.org/structure/7ELT) | [TYM](https://www.rcsb.org/ligand/TYM) | TRYPTOPHANYL-5'AMP | Tryptophan--tRNA ligase | 1.90 | 2022-02-16 | 48.8 | Yes | `Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O` | C21H24N7O8P |  |
| [7EN7](https://www.rcsb.org/structure/7EN7) | [J79](https://www.rcsb.org/ligand/J79) | (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid | HTH-type transcriptional regulator MurR | 1.22 | 2022-04-20 | 27.2 | No | `CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O` | C11H20NO11P |  |
| [7EPV](https://www.rcsb.org/structure/7EPV) | [FDA](https://www.rcsb.org/ligand/FDA) | DIHYDROFLAVINE-ADENINE DINUCLEOTIDE | Flavin-dependent monooxygenase | 1.78 | 2021-11-10 | 23.4 | Yes | `Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2` | C27H35N9O15P2 |  |

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## About this dataset

The PoseBusters Benchmark set is a collection of protein-ligand crystal structures from the Protein Data Bank, assembled by Martin Buttenschoen, Garrett Morris, and Charlotte Deane to test docking methods on complexes they could not have seen in training. Every complex was released in 2021 or later, after the PDBbind General Set v2020 that most deep learning docking models were trained on.

This table indexes all 428 complexes in the original release and flags the 308-complex subset used in the journal paper. Each row pairs the PDB entry with its ligand code, the ligand structure as SMILES, and the protein it binds, so you can look up a target, check its resolution, and load it into a docking tool.

## How the set was assembled

The authors selected recent, high-quality crystal complexes containing drug-like ligands; the 308-complex set used in the paper has 308 unique proteins and 308 unique ligands. Each complex was downloaded from the PDB and processed with PyMOL to remove solvent and every copy of the ligand of interest, leaving the protein with its cofactors as a PDB file and the ligand as an SDF file.

During peer review the authors found that some of the 428 structures contain crystal contacts, so the results in the journal paper use a subset of 308 complexes. Later papers often call these two versions PoseBusters V1 and V2. Use the "In 308 set" column to filter for the subset.

## What counts as a successful prediction

The usual pose accuracy measure is the symmetry-aware heavy-atom RMSD between the predicted ligand and the crystal ligand, with a prediction counted as correct when it falls within 2 Å. PoseBusters adds a second requirement: the pose must also be physically and chemically plausible. Its checks cover RDKit sanitization, unchanged molecular formula, bonds and stereochemistry, bond lengths and angles, flat aromatic rings and double bonds, internal clashes, a conformer energy ratio, and clashes or volume overlap with the protein and cofactors. A pose that passes all of them is called PB-valid.

In the original paper, AutoDock Vina and Gold were the strongest methods on this set. The best deep learning method, DiffDock, succeeded on about 12% of complexes, and the deep learning methods did worst on proteins with low sequence identity to their training data. The sequence identity column lets you reproduce that split.

## Using the set in ProteinIQ

The send button on each row loads the RCSB entry and the ligand SMILES into a docking tool such as AutoDock Vina, GNINA, or DiffDock-L. The RCSB file is the full deposited entry, so it still contains the crystal ligand, waters, and any other chains. Remove the ligand before docking, or use the prepared protein files from Zenodo, which already have it removed.

To score your poses the way the paper did, run them through PoseBusters on ProteinIQ with the predicted ligand, the crystal ligand, and the protein. It reports each check separately along with the RMSD, so you can see why a pose fails rather than only whether it does.

## How this dataset was assembled

Complex membership, sequence identity, and cofactor flags come from the crystal-structure rows of the PoseBusters paper results on Zenodo. The 308-complex subset is the identifier list the authors published alongside it. Release date, resolution, and the protein chain nearest each ligand come from the RCSB PDB Data API, and ligand names and SMILES from the Chemical Component Dictionary. Every SMILES string parses in RDKit, which also supplies the formula and molecular weight.

Each row keeps the PDB ID and ligand code that identify the complex in the original benchmark, so any entry can be checked against RCSB or the Zenodo files before reuse. One entry, 7D6O, has since been removed from the PDB and is kept here because it is part of the published set.

## License and citation

This compilation is free to download and reuse under the [Creative Commons Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) license. Credit ProteinIQ and the original sources when you share it or publish results that use it.

Suggested citation: ProteinIQ (2026). PoseBusters Benchmark set, version 2026.10.05. https://proteiniq.io/datasets/posebusters-benchmark

ProteinIQ does not host the prepared protein and ligand files. Download them from the PoseBusters Zenodo record, which is released under CC BY 4.0.

## Sources and further reading

- [PoseBusters paper data (Zenodo)](https://zenodo.org/records/8278563): Complex membership, per-complex sequence identity, cofactor flags, and the prepared protein and ligand files. Released under CC BY 4.0.
- [PoseBusters 308-complex identifier list](https://github.com/maabuu/posebusters/files/14516485/posebusters_pdb_ccd_ids.txt): The subset used for the results reported in the journal paper.
- [Buttenschoen, Morris and Deane (2024), Chemical Science](https://doi.org/10.1039/D3SC04185A): Paper that introduced the benchmark and the PoseBusters checks.
- [RCSB Protein Data Bank and Chemical Component Dictionary](https://www.rcsb.org/): Release dates, resolution, the protein chain nearest each ligand with its UniProt accession, and ligand names and SMILES from the Chemical Component Dictionary. PDB data are released under CC0 1.0.

## Frequently asked questions