Structure of PDB 4y9f Chain A Binding Site BS01

Receptor Information

>4y9f Chain A (length=115) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN

Ligand information

• Ligand ID: MKT
• InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
• InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(C)C)O)O)O2)O)C
  CACTVS 3.385: CC(C)=CCc1c(O)cc2Oc3cc(O)c(O)c(CC=C(C)C)c3C(=O)c2c1O
  ACDLabs 12.01: CC(C)=[C@H]Cc1c(O)cc2Oc3c(C(c2c1O)=O)c(c(c(c3)O)O)C[C@H]=C(C)C
• Formula: C23 H24 O6
• Name: 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one;
  Gamma-mangostin
• ChEMBL: CHEMBL260553
• ZINC: ZINC000005195818
• PDB chain: 4y9f Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y9f Discovery of gamma-Mangostin as an Amyloidogenesis Inhibitor
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): T106 A108 S117 V121
• Binding residue (residue number reindexed from 1): T97 A99 S108 V112
• Annotation score: 1

External links

• PDB: RCSB:4y9f, PDBe:4y9f, PDBj:4y9f
• PDBsum: 4y9f
• PubMed: 26310724
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)