Structure of PDB 5ihh Chain B Binding Site BS01

Receptor Information
>5ihh 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 ID6B5
InChIInChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3
InChIKeyRRRSSAVLTCVNIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O
ACDLabs 12.01c3cc(C=1Oc2c(C(=O)C=1)c(cc(c2)OC)O)cc(c3O)O
CACTVS 3.385COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
FormulaC16 H12 O6
Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chromen-4-one;
7,8-DIMETHYLALLOXAZINE;
6,7-DIMETHYLALLOXAZINE
ChEMBLCHEMBL183745
DrugBank
ZINCZINC000014813714
PDB chain5ihh Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ihh Modifications of the 7-Hydroxyl Group of the Transthyretin Ligand Luteolin Provide Mechanistic Insights into Its Binding Properties and High Plasma Specificity.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		K15 L17 L110 S117 T119
Binding residue
(residue number reindexed from 1)		K6 L8 L101 S108 T110
Annotation score1
Binding affinityMOAD: Kd=390nM
PDBbind-CN: -logKd/Ki=6.41,Kd=390nM
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:5ihh, PDBe:5ihh, PDBj:5ihh
PDBsum5ihh
PubMed27050398
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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