Structure of PDB 1f86 Chain B Binding Site BS01

Receptor Information

>1f86 Chain B (length=115) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTMAVVTN

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: 1f86 Chain B Residue 528

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1f86 Transthyretin stability as a key factor in amyloidogenesis: X-ray analysis at atomic resolution.
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): K15 L17 A108 A109 L110
• Binding residue (residue number reindexed from 1): K6 L8 A99 A100 L101
• Annotation score: 1
• Binding affinity: BindingDB: IC50=10500nM

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

External links

• PDB: RCSB:1f86, PDBe:1f86, PDBj:1f86
• PDBsum: 1f86
• PubMed: 11243784
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)