Structure of PDB 9f9m Chain A Binding Site BS03

Receptor Information
>9f9m Chain A (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELRPGEYRVLLCVDIGETRLLRELQRLHVTHTVRKLHVGDFVWVAQET
NPRDPANPGELVLDHIVERKRLDDLCSSIIDGRFREQKFRLKRCGLERRV
YLVEESLPESTLLQAVTNTQVIDGFFVKRTADIKESAAYLALLTRGLQRL
YQGHTLRSRPWGTPNPLCSLLTFSDFNAG
Ligand information
Ligand IDA1IA4
InChIInChI=1S/C16H17N3O4/c20-14-10-19(9-13(15(14)21)16(22)23)12-3-1-11(2-4-12)18-7-5-17-6-8-18/h1-4,9-10,17,20H,5-8H2,(H,22,23)
InChIKeyQDMRKYATDZSKFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3
OpenEye OEToolkits 2.0.7c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)C(=O)O
FormulaC16 H17 N3 O4
Name5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain9f9m 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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PDB9f9m Fragment-Based Discovery of Novel MUS81 Inhibitors.
Resolution2.469 Å
Binding residue
(original residue number in PDB)		D307 E333 K335 R348
Binding residue
(residue number reindexed from 1)		D42 E68 K70 R83
Annotation score1
External links
PDB RCSB:9f9m, PDBe:9f9m, PDBj:9f9m
PDBsum9f9m
PubMed39015284
UniProtQ96NY9|MUS81_HUMAN Crossover junction endonuclease MUS81 (Gene Name=MUS81)

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