Structure of PDB 5a6i Chain A Binding Site BS01

Receptor Information
>5a6i Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVIT
Ligand information
Ligand IDTCW
InChIInChI=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
InChIKeyMIQPIUSUKVNLNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(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 3.370Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
FormulaC14 H11 N O5
NameTolcapone;
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
ChEMBLCHEMBL1324
DrugBankDB00323
ZINCZINC000035342789
PDB chain5a6i Chain A Residue 1124 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a6i Repositioning Tolcapone as a Potent Inhibitor of Transthyretin Amyloidogenesis and its Associated Cellular Toxicity
Resolution1.86 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 S117 T118
Binding residue
(residue number reindexed from 1)		K6 L8 A99 S108 T109
Annotation score1
Binding affinityMOAD: Kd=56nM
PDBbind-CN: -logKd/Ki=7.25,Kd=56nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5a6i, PDBe:5a6i, PDBj:5a6i
PDBsum5a6i
PubMed26902880
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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