Structure of PDB 3ng5 Chain A Binding Site BS02

Receptor Information
>3ng5 Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGL
TTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIA
ALLSPYSYSTTAVVTNP
Ligand information
Ligand IDKDH
InChIInChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
InChIKeyWMBWREPUVVBILR-WIYYLYMNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
CACTVS 3.341Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
CACTVS 3.341Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4
ACDLabs 10.04O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
FormulaC22 H18 O11
Name(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;
(-)-Epigallocatechin-3-gallate;
EGCG
ChEMBLCHEMBL297453
DrugBankDB12116
ZINCZINC000003870412
PDB chain3ng5 Chain A Residue 129 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ng5 Crystal structure of green tea polyphenol(-)-epigallocatechin gallate (EGCG)-transthyretin complex reveals novel binding site distinct from thyroxine binding site
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H31 F33 W41 P43 A45 S46 E72
Binding residue
(residue number reindexed from 1)		H23 F25 W33 P35 A37 S38 E64
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ng5, PDBe:3ng5, PDBj:3ng5
PDBsum3ng5
PubMed20565072
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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