Structure of PDB 4pwk Chain A Binding Site BS01

Receptor Information

>4pwk Chain A (length=116) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP

Ligand information

• Ligand ID: PWK
• InChI: InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: ADFOLUXMYYCTRR-ZIAGYGMSSA-N
• SMILES:
  CACTVS 3.385: COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
  ACDLabs 12.01: Oc1ccc(cc1OC)CC(C)C(C)Cc2ccc(O)c(OC)c2
  OpenEye OEToolkits 1.7.6: CC(Cc1ccc(c(c1)OC)O)C(C)Cc2ccc(c(c2)OC)O
  OpenEye OEToolkits 1.7.6: C[C@H](Cc1ccc(c(c1)OC)O)[C@H](C)Cc2ccc(c(c2)OC)O
  CACTVS 3.385: COc1cc(C[CH](C)[CH](C)Cc2ccc(O)c(OC)c2)ccc1O
• Formula: C20 H26 O4
• Name: 4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol);
  Dihydroguaiaretic acid
• ChEMBL: CHEMBL375927
• ZINC: ZINC000001863457
• PDB chain: 4pwk Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pwk Inhibitory Activities of Propolis and Its Promising Component, Caffeic Acid Phenethyl Ester, against Amyloidogenesis of Human Transthyretin
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): K15 L17 A108 L110 S117
• Binding residue (residue number reindexed from 1): K6 L8 A99 L101 S108
• Annotation score: 1
• Binding affinity: BindingDB: EC50=6300nM

External links

• PDB: RCSB:4pwk, PDBe:4pwk, PDBj:4pwk
• PDBsum: 4pwk
• PubMed: 25314129
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)