Structure of PDB 4ikl Chain A Binding Site BS01

Receptor Information
>4ikl Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand IDSUZ
InChIInChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1
InChIKeyMLKXDPUZXIRXEP-LQVWSKNFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)[S@](=O)C)F)CC(=O)O
CACTVS 3.370CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c3ccc(cc3)[S@@](C)=O
CACTVS 3.370CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)=O
ACDLabs 12.01O=S(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C
OpenEye OEToolkits 1.7.0CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)C)F)CC(=O)O
FormulaC20 H17 F O3 S
Name[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid;
SULINDAC
ChEMBLCHEMBL4525719
DrugBank
ZINCZINC000004475353
PDB chain4ikl Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ikl Crystal structure of wild-type human transthyretin in complex with sulindac
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110 S117 T119
Binding residue
(residue number reindexed from 1)		K6 L8 A99 L101 S108 T110
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:4ikl, PDBe:4ikl, PDBj:4ikl
PDBsum4ikl
PubMed
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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