Structure of PDB 4o0a Chain A Binding Site BS01

Receptor Information
>4o0a 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 ID2P9
InChIInChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
InChIKeyRSWLTGWUCSWTHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
FormulaC29 H18 Cl3 N3 O5 S
Name5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
ChEMBLCHEMBL3088230
DrugBank
ZINCZINC000098208230
PDB chain4o0a Chain A Residue 201 [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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PDB4o0a Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		R31 I33 T34 R41 R43 S55 M57 A59 T60 N85 V93 I95
Binding residue
(residue number reindexed from 1)		R34 I36 T37 R44 R46 S58 M60 A62 T63 N88 V96 I98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.72,Kd=0.19uM
BindingDB: Kd=190nM
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:4o0a, PDBe:4o0a, PDBj:4o0a
PDBsum4o0a
PubMed24147804
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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