Structure of PDB 4ijh Chain A Binding Site BS01

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 201 [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)		R31 I33 T34 R43 S55 M57 L87 D89 R91 V93
Binding residue
(residue number reindexed from 1)		R34 I36 T37 R46 S58 M60 L90 D92 R94 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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