Structure of PDB 9f9k Chain A Binding Site BS03

Receptor Information
>9f9k Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELRPGEYRVLLCVDIGETRPELLRELQRLHVTHTVRKLHVGDFVWVAQ
ETNPRDPANPGELVLDHIVERKRLDDLCSSIIDGRFREQKFRLKRCGLER
RVYLVEELSLPESTLLQAVTNTQVIDGFFVKRTADIKESAAYLALLTRGL
QRLYQGHTLRSRPWGPNPLCSLLTFSDFNA
Ligand information
Ligand IDA1IA7
InChIInChI=1S/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)
InChIKeyWBTZMLOTPWUTHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C3=NC(=C(C(=O)N3)O)C(=O)O
FormulaC17 H12 N2 O4
Name5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain9f9k Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9f9k Fragment-Based Discovery of Novel MUS81 Inhibitors.
Resolution2.728 Å
Binding residue
(original residue number in PDB)		G276 R279 D339
Binding residue
(residue number reindexed from 1)		G18 R21 D76
Annotation score1
External links
PDB RCSB:9f9k, PDBe:9f9k, PDBj:9f9k
PDBsum9f9k
PubMed39015284
UniProtQ96NY9|MUS81_HUMAN Crossover junction endonuclease MUS81 (Gene Name=MUS81)

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