Structure of PDB 5jid Chain B Binding Site BS01

Receptor Information

>5jid Chain B (length=116) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP

Ligand information

• Ligand ID: 8PF
• InChI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
• InChIKey: SNGREZUHAYWORS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C(F)(C(F)(C(C(F)(F)F)(F)F)F)(C(F)(C(F)(F)C(F)(F)C(O)=O)F)F
  OpenEye OEToolkits 2.0.4: C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
  CACTVS 3.385: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Formula: C8 H F15 O2
• Name: pentadecafluorooctanoic acid
• ChEMBL: CHEMBL172988
• ZINC: ZINC000006844606
• PDB chain: 5jid Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jid Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): K15 A108
• Binding residue (residue number reindexed from 1): K6 A99
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.76,IC50=175uM

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:5jid, PDBe:5jid, PDBj:5jid
• PDBsum: 5jid
• PubMed: 27668830
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)