Structure of PDB 9f9l Chain A Binding Site BS02

Receptor Information
>9f9l Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELRPGEYRVLLCVDIGETRGRPELLRELQRLHVTHTVRKLHVGDFVWV
AQETNPRDPANPGELVLDHIVERKRLDDLCSSIIDGRFREQKFRLKRCGL
ERRVYLVEELSLPESTLLQAVTNTQVIDGFFVKRTADIKESAAYLALLTR
GLQRLYQGHTLRSRPWGTPGNPESGAMTSPNPLCSLLTFSDFNA
Ligand information
Ligand IDA1IA8
InChIInChI=1S/C19H13N3O4/c20-10-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)17-21-15(19(25)26)16(23)18(24)22-17/h1-8,23H,9H2,(H,25,26)(H,21,22,24)
InChIKeyDQXZBDKWVUQVCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc(cc2)CC#N)C3=NC(=C(C(=O)N3)O)C(=O)O
CACTVS 3.385OC(=O)C1=C(O)C(=O)NC(=N1)c2ccccc2c3ccc(CC#N)cc3
FormulaC19 H13 N3 O4
Name2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain9f9l 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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PDB9f9l Fragment-Based Discovery of Novel MUS81 Inhibitors.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		D307 E333 K335 R348 E351 Q352 R355
Binding residue
(residue number reindexed from 1)		D46 E72 K74 R87 E90 Q91 R94
Annotation score1
External links
PDB RCSB:9f9l, PDBe:9f9l, PDBj:9f9l
PDBsum9f9l
PubMed39015284
UniProtQ96NY9|MUS81_HUMAN Crossover junction endonuclease MUS81 (Gene Name=MUS81)

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