Structure of PDB 4r4c Chain A Binding Site BS01

Receptor Information
>4r4c 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 ID3HS
InChIInChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40)
InChIKeyKMDVWGXHTUXJOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=O)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=O)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
FormulaC29 H18 Cl3 N3 O6
Name5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
ChEMBLCHEMBL3088231
DrugBank
ZINCZINC000103283941
PDB chain4r4c 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r4c Diphenylpyrazoles as replication protein a inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R31 I33 T34 R41 R43 S55 M57 A59 T60 N85 V93 I95
Binding residue
(residue number reindexed from 1)		R34 I36 T37 R44 R46 S58 M60 A62 T63 N88 V96 I98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.54,Kd=2.9uM
BindingDB: Kd=2900nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006260 DNA replication
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4r4c, PDBe:4r4c, PDBj:4r4c
PDBsum4r4c
PubMed25699140
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

[Back to BioLiP]