Structure of PDB 4iph Chain A Binding Site BS01

Receptor Information
>4iph 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 ID1FJ
InChIInChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7H,1-2H3,(H,18,22)(H,19,21)
InChIKeyOGJLQYYUYMBXNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
OpenEye OEToolkits 2.0.7Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2
FormulaC17 H13 N3 O2 S3
Name~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4iph 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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PDB4iph Surface Reengineering of RPA70N Enables Cocrystallization with an Inhibitor of the Replication Protein A Interaction Motif of ATR Interacting Protein.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		R41 M57 I83 N85 I95 M97
Binding residue
(residue number reindexed from 1)		R44 M60 I86 N88 I98 M100
Annotation score1
Binding affinityMOAD: Kd=5.01uM
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:4iph, PDBe:4iph, PDBj:4iph
PDBsum4iph
PubMed23962067
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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