Structure of PDB 4lw1 Chain A Binding Site BS01

Receptor Information

>4lw1 Chain A (length=123) Species: 9606 (Homo sapiens)

GSHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMS
DGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILM
ELEVLKSAEAVGVKIGNPVPYNE

Ligand information

• Ligand ID: 1XS
• InChI: InChI=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)
• InChIKey: MGUVQRGVUWXOGD-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2
  OpenEye OEToolkits 1.7.6: c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)F
  ACDLabs 12.01: Fc1ccc(cc1Cl)c2oc(C(=O)O)cc2
• Formula: C11 H6 Cl F O3
• Name: 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
• ChEMBL: CHEMBL3088226
• ZINC: ZINC000004868352
• PDB chain: 4lw1 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4lw1 Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
• Resolution: 1.631 Å
• Binding residue (original residue number in PDB): R41 M57 A59 T60 I95
• Binding residue (residue number reindexed from 1): R44 M60 A62 T63 I98
• Annotation score: 1
• Binding affinity: MOAD: Kd=710uM
  PDBbind-CN: -logKd/Ki=3.15,Kd=710uM
  BindingDB: Kd=710000nM

Gene Ontology

Molecular Function

• GO:0003677 DNA binding

Biological Process

• GO:0006260 DNA replication

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:4lw1, PDBe:4lw1, PDBj:4lw1
• PDBsum: 4lw1
• PubMed: 24147804
• UniProt: P27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)