Structure of PDB 4r4q Chain A Binding Site BS01

Receptor Information

>4r4q Chain A (length=121) Species: 9606 (Homo sapiens)

HMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDG
LNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMEL
EVLKSAEAVGVKIGNPVPYNE

Ligand information

• Ligand ID: 3HZ
• InChI: InChI=1S/C31H23Cl2N3O6/c1-18(37)35(17-20-4-8-22(9-5-20)28-12-13-29(42-28)31(40)41)16-19-2-6-21(7-3-19)27-15-26(30(38)39)34-36(27)23-10-11-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41)
• InChIKey: BZWATIDSWCBFFH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(=O)N(Cc1ccc(cc1)c2ccc(o2)C(=O)O)Cc3ccc(cc3)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
  ACDLabs 12.01: O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN(C(=O)C)Cc4ccc(cc4)c5oc(C(=O)O)cc5
  CACTVS 3.385: CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
• Formula: C31 H23 Cl2 N3 O6
• Name: 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
• ZINC: ZINC000219058743
• PDB chain: 4r4q Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r4q Diphenylpyrazoles as replication protein a inhibitors.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): I33 R41 R43 S55 M57 A59 T60 N85 L87 R91 V93 I95
• Binding residue (residue number reindexed from 1): I34 R42 R44 S56 M58 A60 T61 N86 L88 R92 V94 I96
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.09,Kd=8.2uM

Gene Ontology

Molecular Function

• GO:0003677 DNA binding

Biological Process

• GO:0006260 DNA replication

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:4r4q, PDBe:4r4q, PDBj:4r4q
• PDBsum: 4r4q
• PubMed: 25699140
• UniProt: P27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)