Structure of PDB 1kgj Chain A Binding Site BS01

Receptor Information
>1kgj Chain A (length=123) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGESKCPLMVKVLDAVRGSPAVDVAVKVFKKTADGSWEPFASGKTAESGE
LHGLTTDEKFTEGVYRVELDTKSYWKALGISPFHEYAEVVFTANDSGHRH
YTIAALLSPYSYSTTAVVSNPQN
Ligand information
Ligand IDFL8
InChIInChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3
InChIKeyGKDYOXMZSXVKPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(Oc2ccc(cc2C1=O)O)c3cc(c(c(c3)Br)O)Br
CACTVS 3.341CC1=C(Oc2ccc(O)cc2C1=O)c3cc(Br)c(O)c(Br)c3
ACDLabs 10.04Brc3cc(C=2Oc1ccc(O)cc1C(=O)C=2C)cc(Br)c3O
FormulaC16 H10 Br2 O4
Name6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE
ChEMBL
DrugBankDB01838
ZINC
PDB chain1kgj Chain C Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kgj Comparison of binding interactions of dibromoflavonoids with transthyretin.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K15 A108 A109 L110
Binding residue
(residue number reindexed from 1)		K11 A104 A105 L106
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0042562 hormone binding
GO:0042802 identical protein binding
GO:0044877 protein-containing complex binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
GO:0042403 thyroid hormone metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kgj, PDBe:1kgj, PDBj:1kgj
PDBsum1kgj
PubMed11995999
UniProtP02767|TTHY_RAT Transthyretin (Gene Name=Ttr)

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