Structure of PDB 3hj0 Chain B Binding Site BS01

Receptor Information
>3hj0 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 IDA93
InChIInChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+
InChIKeyYDSMVVNYVJZDET-VOTSOKGWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C(=O)Oc3ccc(cc3)F
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F
CACTVS 3.341Cc1cc(C=Cc2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
ACDLabs 10.04Fc3ccc(OC(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc3
FormulaC23 H19 F O3
Name4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate;
(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
ChEMBLCHEMBL1213031
DrugBank
ZINCZINC000058564064
PDB chain3hj0 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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PDB3hj0 Chemoselective small molecules that covalently modify one lysine in a non-enzyme protein in plasma.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		K15 L17 L110 S117 T118
Binding residue
(residue number reindexed from 1)		K6 L8 L101 S108 T109
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.71,IC50=1.96uM
BindingDB: IC50=1960nM
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:3hj0, PDBe:3hj0, PDBj:3hj0
PDBsum3hj0
PubMed20081815
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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