Structure of PDB 9f99 Chain A Binding Site BS01

Receptor Information
>9f99 Chain A (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
LTRGLQRLYQGHTLRSRPWGPNPLCSLLTFSDFNA
Ligand information
Ligand IDA1IA5
InChIInChI=1S/C11H7ClN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)
InChIKeyXNDKQQKHTBDWNQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl
CACTVS 3.385OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2
FormulaC11 H7 Cl N2 O4
Name2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain9f99 Chain A 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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PDB9f99 Fragment-Based Discovery of Novel MUS81 Inhibitors.
Resolution2.803 Å
Binding residue
(original residue number in PDB)		D307 E333 K335 S343
Binding residue
(residue number reindexed from 1)		D49 E75 K77 S85
Annotation score1
External links
PDB RCSB:9f99, PDBe:9f99, PDBj:9f99
PDBsum9f99
PubMed39015284
UniProtQ96NY9|MUS81_HUMAN Crossover junction endonuclease MUS81 (Gene Name=MUS81)

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