Structure of PDB 9f9a Chain G Binding Site BS01
Receptor Information
>9f9a Chain G (length=185) Species:
9606
(Homo sapiens) [
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PLELRPGEYRVLLCVDIGETRGGGHRPELLRELQRLHVTHTVRKLHVGDF
VWVAQETNPRDPANPGELVLDHIVERKRLDDLCSSIIDGRFREQKFRLKR
CGLERRVYLVEELSLPESTLLQAVTNTQVIDGFFVKRTADIKESAAYLAL
LTRGLQRLYQGHTLRSRPWGPNPLCSLLTFSDFNA
Ligand information
Ligand ID
A1IA6
InChI
InChI=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)
InChIKey
HQQIELXMZFSTOA-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.7
c1ccc2cc(ccc2c1)C3=NC(=C(C(=O)N3)O)C(=O)O
Formula
C15 H10 N2 O4
Name
2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain
9f9a Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
9f9a
Fragment-Based Discovery of Novel MUS81 Inhibitors.
Resolution
2.911 Å
Binding residue
(original residue number in PDB)
E351 F354 R355 R358
Binding residue
(residue number reindexed from 1)
E93 F96 R97 R100
Annotation score
1
External links
PDB
RCSB:9f9a
,
PDBe:9f9a
,
PDBj:9f9a
PDBsum
9f9a
PubMed
39015284
UniProt
Q96NY9
|MUS81_HUMAN Crossover junction endonuclease MUS81 (Gene Name=MUS81)
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