Structure of PDB 4pwg Chain A Binding Site BS01

Receptor Information
>4pwg Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand ID0XR
InChIInChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKeyWDKYDMULARNCIS-GQCTYLIASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)C=Cc1ccc(c(c1)O)O
CACTVS 3.370CCOC(=O)/C=C/c1ccc(O)c(O)c1
CACTVS 3.370CCOC(=O)C=Cc1ccc(O)c(O)c1
ACDLabs 12.01O=C(OCC)\C=C\c1cc(O)c(O)cc1
OpenEye OEToolkits 1.7.6CCOC(=O)/C=C/c1ccc(c(c1)O)O
FormulaC11 H12 O4
Nameethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;
ethyl caffeate
ChEMBLCHEMBL17347
DrugBank
ZINCZINC000001614326
PDB chain4pwg Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4pwg Inhibitory Activities of Propolis and Its Promising Component, Caffeic Acid Phenethyl Ester, against Amyloidogenesis of Human Transthyretin
Resolution1.798 Å
Binding residue
(original residue number in PDB)		K15 L17 S117 T119
Binding residue
(residue number reindexed from 1)		K6 L8 S108 T110
Annotation score1
Binding affinityBindingDB: EC50=23000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4pwg, PDBe:4pwg, PDBj:4pwg
PDBsum4pwg
PubMed25314129
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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