Structure of PDB 6gnr Chain B Binding Site BS01

Receptor Information

>6gnr Chain B (length=114) Species: 8175 (Sparus aurata)

CPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLI
TEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLAL
LLSPFSYTTTAVVS

Ligand information

• Ligand ID: 6J3
• InChI: InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
• InChIKey: CLOMYZFHNHFSIQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: Cc1c(cccc1Cl)Nc2c(cccn2)C(=O)O
  CACTVS 3.385: Cc1c(Cl)cccc1Nc2ncccc2C(O)=O
• Formula: C13 H11 Cl N2 O2
• Name: 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
• ChEMBL: CHEMBL1332971
• DrugBank: DB09218
• ZINC: ZINC000000001195
• PDB chain: 6gnr Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gnr Interspecies Variation between Fish and Human Transthyretins in Their Binding of Thyroid-Disrupting Chemicals.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): K15 L17 A108
• Binding residue (residue number reindexed from 1): K6 L8 A99
• Annotation score: 1
• Binding affinity: MOAD: Kd=3.61uM
  PDBbind-CN: -logKd/Ki=5.44,Kd=3.61uM

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

External links

• PDB: RCSB:6gnr, PDBe:6gnr, PDBj:6gnr
• PDBsum: 6gnr
• PubMed: 30226982
• UniProt: Q9PTT3