Structure of PDB 6gnw Chain D Binding Site BS01

Receptor Information
>6gnw Chain D (length=115) Species: 8175 (Sparus aurata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLI
TEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLAL
LLSPFSYTTTAVVSS
Ligand information
Ligand IDF52
InChIInChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
InChIKeySMYMJHWAQXWPDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)COc1cc(Cl)c(Cl)cc1Cl
OpenEye OEToolkits 2.0.6c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O
FormulaC8 H5 Cl3 O3
Name2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
ChEMBLCHEMBL194458
DrugBank
ZINCZINC000000056520
PDB chain6gnw Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gnw Interspecies Variation between Fish and Human Transthyretins in Their Binding of Thyroid-Disrupting Chemicals.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L17 A108 L109 L110 T117
Binding residue
(residue number reindexed from 1)		L8 A99 L100 L101 T108
Annotation score1
Binding affinityMOAD: Kd=10.2uM
PDBbind-CN: -logKd/Ki=4.99,Kd=10.20uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6gnw, PDBe:6gnw, PDBj:6gnw
PDBsum6gnw
PubMed30226982
UniProtQ9PTT3

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