Structure of PDB 4n87 Chain A Binding Site BS01

Receptor Information

>4n87 Chain A (length=115) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN

Ligand information

• Ligand ID: GBJ
• InChI: InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
• InChIKey: LBQIJVLKGVZRIW-ZDUSSCGKSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1(C=Cc2c(ccc3c2OCC(C3)c4ccc(cc4O)O)O1)C
  CACTVS 3.385: CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c4ccc(O)cc4O
  CACTVS 3.385: CC1(C)Oc2ccc3C[CH](COc3c2C=C1)c4ccc(O)cc4O
  ACDLabs 12.01: O4c2c1C=CC(Oc1ccc2CC(c3ccc(O)cc3O)C4)(C)C
  OpenEye OEToolkits 1.7.6: CC1(C=Cc2c(ccc3c2OC[C@H](C3)c4ccc(cc4O)O)O1)C
• Formula: C20 H20 O4
• Name: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol;
  glabridin
• ChEMBL: CHEMBL480477
• ZINC: ZINC000004098719
• PDB chain: 4n87 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4n87 Crystal structures of human transthyretin complexed with glabridin
• Resolution: 1.794 Å
• Binding residue (original residue number in PDB): K15 L110
• Binding residue (residue number reindexed from 1): K6 L101
• Annotation score: 1

External links

• PDB: RCSB:4n87, PDBe:4n87, PDBj:4n87
• PDBsum: 4n87
• PubMed: 24422526
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)