Structure of PDB 4luo Chain A Binding Site BS02

Receptor Information
>4luo Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMS
DGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILM
ELEVLKSAEAVGVKIGNPVPYNE
Ligand information
Ligand ID1DZ
InChIInChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
InChIKeyXDKDJRWOHMIRGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O
ACDLabs 12.01O=C(O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3
FormulaC17 H14 N2 O2
Name1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
ChEMBLCHEMBL3088227
DrugBank
ZINCZINC000005022756
PDB chain4luo Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4luo Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		R41 N85 L87 V93 I95
Binding residue
(residue number reindexed from 1)		R44 N88 L90 V96 I98
Annotation score1
Binding affinityMOAD: Kd=580uM
PDBbind-CN: -logKd/Ki=3.24,Kd=580uM
BindingDB: Kd=580000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006260 DNA replication
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4luo, PDBe:4luo, PDBj:4luo
PDBsum4luo
PubMed24147804
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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