Structure of PDB 4r4o Chain A Binding Site BS01

Receptor Information
>4r4o 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 ID3HW
InChIInChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-5-7-19(8-6-17)27(40)32-15-16-1-3-18(4-2-16)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)
InChIKeyDUABZPJSLNDCHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(CNC(=S)c3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=S)c2ccc(cc2)c3cc(nn3c4ccc(c(c4)Cl)Cl)C(=O)O)c5ccc(o5)C(=O)O
ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C(=S)NCc4ccc(cc4)c5oc(C(=O)O)cc5
FormulaC29 H19 Cl2 N3 O5 S
Name5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
ChEMBLCHEMBL3422468
DrugBank
ZINCZINC000219058648
PDB chain4r4o 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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PDB4r4o Diphenylpyrazoles as replication protein a inhibitors.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		I33 R41 R43 S55 M57 A59 N85 V93 M97
Binding residue
(residue number reindexed from 1)		I36 R44 R46 S58 M60 A62 N88 V96 M100
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,Kd=1.5uM
BindingDB: Kd=1.5nM
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:4r4o, PDBe:4r4o, PDBj:4r4o
PDBsum4r4o
PubMed25699140
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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