Structure of PDB 4lw1 Chain A Binding Site BS02

Receptor Information
>4lw1 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 chain4lw1 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lw1 Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
Resolution1.631 Å
Binding residue
(original residue number in PDB)		R31 I33 R43 S55 L87 R91 V93
Binding residue
(residue number reindexed from 1)		R34 I36 R46 S58 L90 R94 V96
Annotation score1
Binding affinityMOAD: Kd=710uM
PDBbind-CN: -logKd/Ki=3.15,Kd=710uM
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:4lw1, PDBe:4lw1, PDBj:4lw1
PDBsum4lw1
PubMed24147804
UniProtP27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)

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