Structure of PDB 9f9l Chain C Binding Site BS02

Receptor Information
>9f9l Chain C (length=185) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELRPGEYRVLLCVDIGETRGGGHRPELLRELQRLHVTHTVRKLHVGDF
VWVAQETNPRDPANPGELVLDHIVERKRLDDLCSSIIDGRFREQKFRLKR
CGLERRVYLVEELSLPESTLLQAVTNTQVIDGFFVKRTADIKESAAYLAL
LTRGLQRLYQGHTLRSRPWSPNPLCSLLTFSDFNA
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 C 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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PDB9f9l Fragment-Based Discovery of Novel MUS81 Inhibitors.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		D307 E333 K335 D339
Binding residue
(residue number reindexed from 1)		D49 E75 K77 D81
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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