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Structure of PDB 6txv Chain B Binding Site BS01

Receptor Information >6txv Chain B (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] CPLMVKVLDAVRGSPTINVAVHVFRKAADDTWEPFASGKTSESGELHGLT TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA LLSPYSYSTTAVVTNP

Ligand information Ligand ID TCW InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-] ACDLabs 12.01 [O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O CACTVS 3.370 Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O Formula C14 H11 N O5 Name Tolcapone; (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone ChEMBL CHEMBL1324 DrugBank DB00323 ZINC ZINC000035342789 PDB chain 6txv Chain B 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 6txv Tolcapone, a potent aggregation inhibitor for the treatment of familial leptomeningeal amyloidosis. Resolution 1.6 Å Binding residue (original residue number in PDB) K15 L17 A108 L110 S117 Binding residue (residue number reindexed from 1) K6 L8 A99 L101 S108 Annotation score 1 Binding affinity MOAD: Kd=3.1uM BindingDB: Kd=56nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0005179 hormone activity GO:0005515 protein binding GO:0042802 identical protein binding GO:0070324 thyroid hormone binding

	Biological Process
GO:0006144	purine nucleobase metabolic process
GO:0007165	signal transduction

	Cellular Component
GO:0005576	extracellular region
GO:0005615	extracellular space
GO:0005737	cytoplasm
GO:0035578	azurophil granule lumen
GO:0070062	extracellular exosome

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