Structure of PDB 4l1s Chain A Binding Site BS01

Receptor Information
>4l1s 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 ID1W4
InChIInChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+
InChIKeyHDIQCNNYMZBHKA-AATRIKPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F
CACTVS 3.385CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F
CACTVS 3.385CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
ACDLabs 12.01O=C(Sc1ccc(F)cc1)c3cc(\C=C\c2cc(c(O)c(c2)C)C)cc(N(C)C)c3
FormulaC25 H24 F N O2 S
NameS-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
ChEMBL
DrugBank
ZINCZINC000098208042
PDB chain4l1s 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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PDB4l1s Fluorogenic small molecules requiring reaction with a specific protein to create a fluorescent conjugate for biological imaging-what we know and what we need to learn.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K15 L110 S117
Binding residue
(residue number reindexed from 1)		K6 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:4l1s, PDBe:4l1s, PDBj:4l1s
PDBsum4l1s
PubMed24105107
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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