Structure of PDB 1sn0 Chain B Binding Site BS01

Receptor Information

>1sn0 Chain B (length=116) Species: 8175 (Sparus aurata)

CPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLI
TEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLAL
LLSPFSYTTTAVVSSV

Ligand information

• Ligand ID: T44
• InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
• InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N
  CACTVS 3.341: N[CH](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
  CACTVS 3.341: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N
• Formula: C15 H11 I4 N O4
• Name: 3,5,3',5'-TETRAIODO-L-THYRONINE
• ChEMBL: CHEMBL1624
• DrugBank: DB00451
• ZINC: ZINC000003830993
• PDB chain: 1sn0 Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sn0 High resolution crystal structures of piscine transthyretin reveal different binding modes for triiodothyronine and thyroxine.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K15 L17 E54 A108 L109 L110
• Binding residue (residue number reindexed from 1): K6 L8 E45 A99 L100 L101
• Annotation score: 1

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:1sn0, PDBe:1sn0, PDBj:1sn0
• PDBsum: 1sn0
• PubMed: 15082720
• UniProt: Q9PTT3