Structure of PDB 4ijh Chain A Binding Site BS02

Receptor Information
>4ijh 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 ID1EJ
InChIInChI=1S/C17H9ClFN3O2S2/c18-13-11-6-5-10(7-12(11)26-14(13)16(23)24)22-15(20-21-17(22)25)8-1-3-9(19)4-2-8/h1-7H,(H,21,25)(H,23,24)
InChIKeyPNSKQUARDFXFAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F)cc4
ACDLabs 12.01Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2Cl)C(=O)O)c3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2nnc(n2c3ccc4c(c3)sc(c4Cl)C(=O)O)S)F
FormulaC17 H9 Cl F N3 O2 S2
Name3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
ChEMBLCHEMBL2407464
DrugBank
ZINCZINC000006829155
PDB chain4ijh Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ijh Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A.
Resolution1.498 Å
Binding residue
(original residue number in PDB)		R41 L87 K88 V93
Binding residue
(residue number reindexed from 1)		R44 L90 K91 V96
Annotation score1
Binding affinityMOAD: Kd=47uM
PDBbind-CN: -logKd/Ki=4.33,Kd=47uM
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:4ijh, PDBe:4ijh, PDBj:4ijh
PDBsum4ijh
PubMed23914285
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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