Structure of PDB 4ijl Chain A Binding Site BS02

Receptor Information
>4ijl Chain A (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSD
GLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILME
LEVLKSAEAVGVKIGNPVPYNE
Ligand information
Ligand ID1EK
InChIInChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24)
InChIKeyGNEUDTMFXMASKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)n2c(nnc2SCC(=O)O)c3c(c4ccccc4s3)Cl
ACDLabs 12.01O=C(O)CSc4nnc(c2sc1ccccc1c2Cl)n4c3ccccc3
CACTVS 3.370OC(=O)CSc1nnc(n1c2ccccc2)c3sc4ccccc4c3Cl
FormulaC18 H12 Cl N3 O2 S2
Name{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
ChEMBLCHEMBL2407474
DrugBank
ZINCZINC000001470047
PDB chain4ijl Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ijl Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R31 R43 S55 V93
Binding residue
(residue number reindexed from 1)		R33 R45 S57 V95
Annotation score1
Binding affinityMOAD: Kd=135uM
PDBbind-CN: -logKd/Ki=3.87,Kd=135uM
BindingDB: Kd=135000nM
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:4ijl, PDBe:4ijl, PDBj:4ijl
PDBsum4ijl
PubMed23914285
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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