Structure of PDB 2qgd Chain A Binding Site BS01

Receptor Information
>2qgd Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTNP
Ligand information
Ligand IDMR5
InChIInChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
InChIKeyDMOJYCAJRLAKQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc3cc(c1nc2ccccc2o1)cc(Br)c3O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(o2)c3cc(c(c(c3)Br)O)Br
CACTVS 3.341Oc1c(Br)cc(cc1Br)c2oc3ccccc3n2
FormulaC13 H7 Br2 N O2
Name4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL;
2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE
ChEMBLCHEMBL251932
DrugBankDB08206
ZINCZINC000016052439
PDB chain2qgd Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qgd Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K15 A108 L110 S117
Binding residue
(residue number reindexed from 1)		K5 A98 L100 S107
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:2qgd, PDBe:2qgd, PDBj:2qgd
PDBsum2qgd
PubMed18095641
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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