Structure of PDB 9f9a Chain E Binding Site BS01

Receptor Information
>9f9a Chain E (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELRPGEYRVLLCVDIGETRGGGHRPELLRELQRLHVTHTVRKLHVGDF
VWVAQETNPRDPANPGELVLDHIVERKRLDDLCSSIIDGRFREQKFRLKR
CGLERRVYLVEELSLPESTLLQAVTNTQVIDGFFVKRTADIKESAAYLAL
LTRGLQRLYQGHTLRSRPWGTPPNPLCSLLTFSDFNA
Ligand information
Ligand IDA1IA6
InChIInChI=1S/C15H10N2O4/c18-12-11(15(20)21)16-13(17-14(12)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,18H,(H,20,21)(H,16,17,19)
InChIKeyHQQIELXMZFSTOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)C3=NC(=C(C(=O)N3)O)C(=O)O
FormulaC15 H10 N2 O4
Name2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain9f9a Chain C Residue 601 [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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PDB9f9a Fragment-Based Discovery of Novel MUS81 Inhibitors.
Resolution2.911 Å
Binding residue
(original residue number in PDB)		E351 F354 R355 R358
Binding residue
(residue number reindexed from 1)		E93 F96 R97 R100
Annotation score1
External links
PDB RCSB:9f9a, PDBe:9f9a, PDBj:9f9a
PDBsum9f9a
PubMed39015284
UniProtQ96NY9|MUS81_HUMAN Crossover junction endonuclease MUS81 (Gene Name=MUS81)

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