Structure of PDB 4ik7 Chain B Binding Site BS01

Receptor Information

>4ik7 Chain B (length=115) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN

Ligand information

• Ligand ID: IMN
• InChI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
  ACDLabs 10.04: Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
  OpenEye OEToolkits 1.5.0: Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
• Formula: C19 H16 Cl N O4
• Name: INDOMETHACIN
• ChEMBL: CHEMBL6
• DrugBank: DB00328
• ZINC: ZINC000000601283
• PDB chain: 4ik7 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ik7 Crystal structure of human transthyretin in complex with indomethacin
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): K15 L17 T106 A108 L110 S117 T118 T119
• Binding residue (residue number reindexed from 1): K6 L8 T97 A99 L101 S108 T109 T110
• Annotation score: 1

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:4ik7, PDBe:4ik7, PDBj:4ik7
• PDBsum: 4ik7
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)