Structure of PDB 4luv Chain A Binding Site BS01

Receptor Information
>4luv 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 ID1XS
InChIInChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
InChIKeyMGUVQRGVUWXOGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)c2oc(C(=O)O)cc2
FormulaC11 H6 Cl F O3
Name5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
ChEMBLCHEMBL3088226
DrugBank
ZINCZINC000004868352
PDB chain4luv Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4luv Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R41 M57 A59 T60 N85 I95
Binding residue
(residue number reindexed from 1)		R44 M60 A62 T63 N88 I98
Annotation score1
Binding affinityMOAD: Kd=1400uM
PDBbind-CN: -logKd/Ki=2.85,Kd=1400uM
BindingDB: Kd=710000nM
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:4luv, PDBe:4luv, PDBj:4luv
PDBsum4luv
PubMed24147804
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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