Structure of PDB 4pwf Chain B Binding Site BS01

Receptor Information
>4pwf Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVT
Ligand information
Ligand IDPWF
InChIInChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
InChIKeyCZQNYPBIOHVQQN-CSKARUKUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COc1cc(ccc1O)C=CC(=O)OCCc2ccccc2
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)/C=C/C(=O)OCCc2ccccc2
ACDLabs 12.01O=C(OCCc1ccccc1)\C=C\c2cc(OC)c(O)cc2
FormulaC18 H18 O4
Name2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
ChEMBLCHEMBL442022
DrugBank
ZINCZINC000001642021
PDB chain4pwf Chain B 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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PDB4pwf Inhibitory Activities of Propolis and Its Promising Component, Caffeic Acid Phenethyl Ester, against Amyloidogenesis of Human Transthyretin
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T106 A108 L110 S117 T118 T119 V121
Binding residue
(residue number reindexed from 1)		T97 A99 L101 S108 T109 T110 V112
Annotation score1
Binding affinityBindingDB: EC50=7900nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4pwf, PDBe:4pwf, PDBj:4pwf
PDBsum4pwf
PubMed25314129
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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