Structure of PDB 3kgt Chain B Binding Site BS01

Receptor Information
>3kgt Chain B (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANRRYTIAALLSP
YSYSTTAVVTNP
Ligand information
Ligand IDGEN
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChIKeyTZBJGXHYKVUXJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
FormulaC15 H10 O5
NameGENISTEIN;
5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;
4',5,7-TRIHYDROXYISOFLAVONE;
PRUNETOL;
GENISTEOL
ChEMBLCHEMBL44
DrugBankDB01645
ZINCZINC000018825330
PDB chain3kgt Chain B Residue 3071 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kgt Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110 S117
Binding residue
(residue number reindexed from 1)		K6 L8 A95 L97 S104
Annotation score1
Binding affinityMOAD: Kd=3.1uM
PDBbind-CN: -logKd/Ki=5.51,Kd=3.1uM
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:3kgt, PDBe:3kgt, PDBj:3kgt
PDBsum3kgt
PubMed20211733
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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