Structure of PDB 2g5u Chain A Binding Site BS01

Receptor Information
>2g5u Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand IDPCQ
InChIInChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
InChIKeyYCYDXOVJXVALHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cc(cc(Cl)c1O)c2cc(Cl)c(O)c(Cl)c2
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
CACTVS 3.341Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2
FormulaC12 H6 Cl4 O2
Name3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL
ChEMBLCHEMBL83116
DrugBankDB03346
ZINCZINC000000294550
PDB chain2g5u Chain A Residue 240 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g5u Hydroxylated polychlorinated biphenyls selectively bind transthyretin in blood and inhibit amyloidogenesis: rationalizing rodent PCB toxicity
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K15 A108 L110 S117
Binding residue
(residue number reindexed from 1)		K6 A99 L101 S108
Annotation score1
Binding affinityMOAD: Kd=3.2nM
PDBbind-CN: -logKd/Ki=8.49,Kd=3.2nM
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:2g5u, PDBe:2g5u, PDBj:2g5u
PDBsum2g5u
PubMed15610856
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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