Structure of PDB 3p3r Chain B Binding Site BS01

Receptor Information
>3p3r Chain B (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 ID3M1
InChIInChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
InChIKeyRQPAUNZYTYHKHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F
CACTVS 3.370Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F
ACDLabs 12.01Fc2ccccc2C(=O)c1cc([N+]([O-])=O)c(O)c(O)c1
FormulaC13 H8 F N O5
Name(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
ChEMBLCHEMBL1256291
DrugBank
ZINCZINC000036384898
PDB chain3p3r Chain B Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p3r Potent kinetic stabilizers that prevent transthyretin-mediated cardiomyocyte proteotoxicity.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110
Binding residue
(residue number reindexed from 1)		K6 L8 A99 L101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.25,Kd=56.05nM
BindingDB: IC50=755nM,Kd=184nM
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:3p3r, PDBe:3p3r, PDBj:3p3r
PDBsum3p3r
PubMed21865539
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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