Structure of PDB 2roy Chain B Binding Site BS01

Receptor Information
>2roy Chain B (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELH
GLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYT
IAALLSPYSYSTTAVVTNP
Ligand information
Ligand IDP28
InChIInChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1
InChIKeyVZSQTOXQXPKQJX-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O
CACTVS 3.341CC(=O)N[CH](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
ACDLabs 10.04O=[N+]([O-])c2cc(Oc1ccc(cc1)CC(C(=O)O)NC(=O)C)cc([N+]([O-])=O)c2O
FormulaC17 H15 N3 O9
Name3',5'-DINITRO-N-ACETYL-L-THYRONINE
ChEMBL
DrugBankDB03239
ZINCZINC000002043134
PDB chain2roy Chain B Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2roy Structures of human transthyretin complexed with thyroxine at 2.0 A resolution and 3',5'-dinitro-N-acetyl-L-thyronine at 2.2 A resolution.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A108 L110 S117 T119
Binding residue
(residue number reindexed from 1)		A102 L104 S111 T113
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
View graph for
Cellular Component
External links
PDB RCSB:2roy, PDBe:2roy, PDBj:2roy
PDBsum2roy
PubMed15299640
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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