Structure of PDB 4r4i Chain A Binding Site BS01

Receptor Information
>4r4i 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 ID3HV
InChIInChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)
InChIKeyOSYHMYWMHCPKMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O
ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O
FormulaC31 H21 Cl2 N3 O5 S
Name5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
ChEMBLCHEMBL3422472
DrugBank
ZINCZINC000263620856
PDB chain4r4i 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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PDB4r4i Diphenylpyrazoles as replication protein a inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R31 I33 T34 R41 R43 S55 A59 T60 N85 I95
Binding residue
(residue number reindexed from 1)		R34 I36 T37 R44 R46 S58 A62 T63 N88 I98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.27,Kd=0.54uM
BindingDB: Kd=0.540000nM
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:4r4i, PDBe:4r4i, PDBj:4r4i
PDBsum4r4i
PubMed25699140
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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