Structure of PDB 4ky2 Chain B Binding Site BS01

Receptor Information
>4ky2 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 ID1W3
InChIInChI=1S/C20H18O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h4-10,21-22H,1-3H3/b6-4+
InChIKeyYBZSRAYJXVITOB-GQCTYLIASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/C2=C(c3ccc(cc3OC2=O)O)C
ACDLabs 12.01O=C2Oc1cc(O)ccc1C(=C2\C=C\c3cc(c(O)c(c3)C)C)C
CACTVS 3.385Cc1cc(C=CC2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=CC2=C(c3ccc(cc3OC2=O)O)C
CACTVS 3.385Cc1cc(\C=C\C2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O
FormulaC20 H18 O4
Name7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one;
(E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one
ChEMBL
DrugBank
ZINCZINC000095921080
PDB chain4ky2 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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PDB4ky2 Bifunctional coumarin derivatives that inhibit transthyretin amyloidogenesis and serve as fluorescent transthyretin folding sensors.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		K15 L17 L110 S117
Binding residue
(residue number reindexed from 1)		K6 L8 L101 S108
Annotation score1
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:4ky2, PDBe:4ky2, PDBj:4ky2
PDBsum4ky2
PubMed23989101
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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