Structure of PDB 4r4t Chain A Binding Site BS01

Receptor Information

>4r4t Chain A (length=122) Species: 9606 (Homo sapiens)

SHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSD
GLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILME
LEVLKSAEAVGVKIGNPVPYNE

Ligand information

• Ligand ID: 3J0
• InChI: InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-3-1-16(2-4-17)15-32-27(40)19-7-5-18(6-8-19)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)
• InChIKey: KWYNKWNVQJPKES-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4)c5oc(C(=O)O)cc5
  OpenEye OEToolkits 1.7.6: c1cc(ccc1CNC(=S)c2ccc(cc2)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
  CACTVS 3.385: OC(=O)c1oc(cc1)c2ccc(cc2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
• Formula: C29 H19 Cl2 N3 O5 S
• Name: 5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
• ChEMBL: CHEMBL3422469
• ZINC: ZINC000219058818
• PDB chain: 4r4t Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r4t Diphenylpyrazoles as replication protein a inhibitors.
• Resolution: 1.28 Å
• Binding residue (original residue number in PDB): I33 T34 R41 R43 S55 M57 A59 T60 V93 I95
• Binding residue (residue number reindexed from 1): I35 T36 R43 R45 S57 M59 A61 T62 V95 I97
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.26,Kd=0.55uM
  BindingDB: Kd=0.550000nM

Gene Ontology

Molecular Function

• GO:0003677 DNA binding

Biological Process

• GO:0006260 DNA replication

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:4r4t, PDBe:4r4t, PDBj:4r4t
• PDBsum: 4r4t
• PubMed: 25699140
• UniProt: P27694|RFA1_HUMAN Replication protein A 70 kDa DNA-binding subunit (Gene Name=RPA1)