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BioLiP

Structure of PDB 9f9k Chain A Binding Site BS02

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 603 [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)		D307 E333 K335 S342 D346 R348
Binding residue
(residue number reindexed from 1)		D44 E70 K72 S79 D83 R85
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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