Structure of PDB 8w00 Chain B Binding Site BS01

Receptor Information
>8w00 Chain B (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRDQNGTWEMESNENFEGWMKALDIDFATRKIAVRLTQTLVIDQDGDNFK
VKSTSTFWNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGE
KENRGWKKWIEGDKLYEELTCGDQVCRQVFKKK
Ligand information
Ligand IDA1AEQ
InChIInChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+
InChIKeyLFXNQATVKSUQRE-ZRDIBKRKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N(C)C
OpenEye OEToolkits 2.0.7C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)N(C)C
CACTVS 3.385CN(C)c1ccc(cc1)c2sc(cc2)C(C)=CC=O
CACTVS 3.385CN(C)c1ccc(cc1)c2sc(cc2)\C(C)=C\C=O
OpenEye OEToolkits 2.0.7CC(=CC=O)c1ccc(s1)c2ccc(cc2)N(C)C
FormulaC16 H17 N O S
Name(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
ChEMBL
DrugBank
ZINC
PDB chain8w00 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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PDB8w00 Regulation of Emission via a Protein-Bound Fluorophore
Resolution1.23 Å
Binding residue
(original residue number in PDB)		S53 W58 Y60 L77 W106 K108 E117
Binding residue
(residue number reindexed from 1)		S53 W58 Y60 L77 W106 K108 E117
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005501 retinoid binding
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0016918 retinal binding
GO:0019841 retinol binding
Biological Process
GO:0006776 vitamin A metabolic process
GO:0008544 epidermis development
GO:0015908 fatty acid transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8w00, PDBe:8w00, PDBj:8w00
PDBsum8w00
PubMed39046136
UniProtP50120|RET2_HUMAN Retinol-binding protein 2 (Gene Name=RBP2)

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