Structure of PDB 4lwc Chain A Binding Site BS01

Receptor Information
>4lwc 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 ID1XU
InChIInChI=1S/C28H18Cl3N3O3S/c29-21-8-6-19(14-23(21)31)34-24(11-12-33-34)17-3-1-16(2-4-17)15-32-27(38)20-7-5-18(13-22(20)30)25-9-10-26(37-25)28(35)36/h1-14H,15H2,(H,32,38)(H,35,36)
InChIKeyXXQKNGSPGDXDMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Cl)n2nccc2c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)Cl)Cl
FormulaC28 H18 Cl3 N3 O3 S
Name5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
ChEMBLCHEMBL3422476
DrugBank
ZINCZINC000098208052
PDB chain4lwc 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]
PDB4lwc Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		I33 R41 R43 S55 M57 A59 T60 N85 L87 V93 I95 M97
Binding residue
(residue number reindexed from 1)		I36 R44 R46 S58 M60 A62 T63 N88 L90 V96 I98 M100
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.72,Kd=0.19uM
BindingDB: Kd=1.7nM
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:4lwc, PDBe:4lwc, PDBj:4lwc
PDBsum4lwc
PubMed24147804
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

[Back to BioLiP]