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Structure of PDB 4o0a Chain A Binding Site BS01

Receptor Information >4o0a 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 ID 2P9 InChI InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39) InChIKey RSWLTGWUCSWTHA-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)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)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5 Formula C29 H18 Cl3 N3 O5 S Name 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid ChEMBL CHEMBL3088230 DrugBank ZINC ZINC000098208230 PDB chain 4o0a Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4o0a Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach. Resolution 1.2 Å Binding residue (original residue number in PDB) R31 I33 T34 R41 R43 S55 M57 A59 T60 N85 V93 I95 Binding residue (residue number reindexed from 1) R34 I36 T37 R44 R46 S58 M60 A62 T63 N88 V96 I98 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=6.72,Kd=0.19uM BindingDB: Kd=190nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003677 DNA binding

	Biological Process
GO:0006260	DNA replication

	Cellular Component
GO:0005634	nucleus

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