Structure of PDB 4luo Chain A Binding Site BS01

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 201 [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)		R31 I33 R43 S55 M57 L87 V93
Binding residue
(residue number reindexed from 1)		R34 I36 R46 S58 M60 L90 V96
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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