Structure of PDB 8pm8 Chain B Binding Site BS01

Receptor Information
>8pm8 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]
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
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 chain8pm8 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pm8 PITB: A high affinity transthyretin aggregation inhibitor with optimal pharmacokinetic properties.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110 S117 T118 T119
Binding residue
(residue number reindexed from 1)		K6 L8 A99 L101 S108 T109 T110
Annotation score1
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:8pm8, PDBe:8pm8, PDBj:8pm8
PDBsum8pm8
PubMed37837673
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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