Structure of PDB 4qgw Chain A Binding Site BS01

Receptor Information
>4qgw Chain A (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTF
YIKTSTTVRTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLL
KGEGPKTSWTLELTNDGELIDTMTADDVVCTKVYVRE
Ligand information
Ligand IDLMC
InChIInChI=1S/C18H21NO/c1-14(12-13-20)8-7-11-17-18(2,3)15-9-5-6-10-16(15)19(17)4/h5-13H,1-4H3/b8-7+,14-12+,17-11+
InChIKeyUGINWNVBXWWHCS-RZZAMGAFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1c2ccccc2C(C)(C)/C1=C\C=C\C(/C)=C/C=O
OpenEye OEToolkits 1.5.0C/C(=C\C=O)/C=C/C=C/1\C(c2ccccc2N1C)(C)C
ACDLabs 10.04O=C\C=C(\C=C\C=C2\N(c1ccccc1C2(C)C)C)C
OpenEye OEToolkits 1.5.0CC(=CC=O)C=CC=C1C(c2ccccc2N1C)(C)C
CACTVS 3.341CN1c2ccccc2C(C)(C)C1=CC=CC(C)=CC=O
FormulaC18 H21 N O
Name(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal;
(2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal
ChEMBL
DrugBank
ZINCZINC000058649899
PDB chain4qgw 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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PDB4qgw Turn-on" protein fluorescence: in situ formation of cyanine dyes.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		S12 F15 V33 P39 K132
Binding residue
(residue number reindexed from 1)		S12 F15 V33 P39 K132
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001972 retinoic acid binding
GO:0005501 retinoid binding
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0016918 retinal binding
GO:0019841 retinol binding
GO:0030332 cyclin binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0007165 signal transduction
GO:0008544 epidermis development
GO:0015908 fatty acid transport
GO:0035115 embryonic forelimb morphogenesis
GO:0042573 retinoic acid metabolic process
GO:0048672 positive regulation of collateral sprouting
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
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:4qgw, PDBe:4qgw, PDBj:4qgw
PDBsum4qgw
PubMed25534273
UniProtP29373|RABP2_HUMAN Cellular retinoic acid-binding protein 2 (Gene Name=CRABP2)

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