{"title":"PoseBusters Benchmark set","description":"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.","slug":"posebusters-benchmark","url":"https://proteiniq.io/datasets/posebusters-benchmark","version":"2026.10.05","updatedAt":"2026-10-05","license":{"id":"CC-BY-4.0","name":"Creative Commons Attribution 4.0 International","url":"https://creativecommons.org/licenses/by/4.0/"},"attribution":"PoseBusters Benchmark set by ProteinIQ (https://proteiniq.io/datasets/posebusters-benchmark), compiled from PoseBusters paper data (Zenodo), PoseBusters 308-complex identifier list, Buttenschoen, Morris and Deane (2024), Chemical Science, RCSB Protein Data Bank and Chemical Component Dictionary. Licensed under CC BY 4.0 (https://creativecommons.org/licenses/by/4.0/).","citation":"ProteinIQ (2026). PoseBusters Benchmark set, version 2026.10.05. https://proteiniq.io/datasets/posebusters-benchmark","sources":[{"name":"PoseBusters paper data (Zenodo)","url":"https://zenodo.org/records/8278563","role":"Complex membership, per-complex sequence identity, cofactor flags, and the prepared protein and ligand files.","licenseNote":"Released under CC BY 4.0."},{"name":"PoseBusters 308-complex identifier list","url":"https://github.com/maabuu/posebusters/files/14516485/posebusters_pdb_ccd_ids.txt","role":"The subset used for the results reported in the journal paper."},{"name":"Buttenschoen, Morris and Deane (2024), Chemical Science","url":"https://doi.org/10.1039/D3SC04185A","role":"Paper that introduced the benchmark and the PoseBusters checks."},{"name":"RCSB Protein Data Bank and Chemical Component Dictionary","url":"https://www.rcsb.org/","role":"Release dates, resolution, the protein chain nearest each ligand with its UniProt accession, and ligand names and SMILES from the Chemical Component Dictionary.","licenseNote":"PDB data are released under CC0 1.0."}],"columns":[{"key":"pdbId","label":"PDB ID"},{"key":"ligandId","label":"Ligand","description":"Chemical Component Dictionary code of the ligand."},{"key":"name","label":"Ligand name","description":"Name as recorded in the Chemical Component Dictionary."},{"key":"proteinName","label":"Protein","description":"UniProt name of the protein chain with the most contacts to the ligand."},{"key":"resolution","label":"Resolution (Å)"},{"key":"releaseDate","label":"PDB release"},{"key":"sequenceIdentity","label":"Seq. identity (%)","description":"Maximum sequence identity between the protein and any chain in the PDBbind General Set v2020, from the PoseBusters paper data."},{"key":"inPoseBustersV2","label":"In 308 set","description":"Whether the complex is in the 308-complex subset reported in the journal paper."},{"key":"smiles","label":"SMILES","description":"Chemical Component Dictionary SMILES, parsed and canonicalized with RDKit."},{"key":"formula","label":"Formula"},{"key":"molecularWeight","label":"MW (g/mol)"},{"key":"uniprotId","label":"UniProt"},{"key":"organism","label":"Organism"},{"key":"hasCofactors","label":"Cofactors","description":"Whether metal ions or other non-protein components sit within 4 Å of the ligand, from the PoseBusters paper data."},{"key":"inchiKey","label":"InChIKey"},{"key":"structureFile","label":"Structure file","description":"RCSB coordinate format loaded by send to tool. Large entries are only available as mmCIF."},{"key":"notes","label":"Notes"}],"rowCount":428,"rows":[{"id":"5S8I_2LY","pdbId":"5S8I","ligandId":"2LY","name":"N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide","proteinName":"PH-interacting protein","resolution":1.3,"releaseDate":"2021-01-13","sequenceIdentity":100,"inPoseBustersV2":false,"smiles":"CNC(=O)c1scc2c1OCCO2","formula":"C8H9NO3S","molecularWeight":199.23,"uniprotId":"Q8WWQ0","organism":"Homo sapiens","hasCofactors":false,"inchiKey":"MXUQWUJJYQPEJH-UHFFFAOYSA-N","structureFile":"PDB"},{"id":"5SAK_ZRY","pdbId":"5SAK","ligandId":"ZRY","name":"(1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine","proteinName":"Endothiapepsin","resolution":1.1,"releaseDate":"2021-09-01","sequenceIdentity":100,"inPoseBustersV2":true,"smiles":"NC1=N/C(=N\\Nc2ccccc2)c2ccccc21","formula":"C14H12N4","molecularWeight":236.28,"uniprotId":"P11838","organism":"Cryphonectria 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