Structure of PDB 2cbr Chain A Binding Site BS01

Receptor Information
>2cbr Chain A (length=136) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNFAGTWKMRSSENFDELLKALGVNAMLRKVAVAAASKPHVEIRQDGDQF
YIKTSTTVRTTEINFKVGEGFEEETVDGRKCRSLPTWENENKIHCTQTLL
EGDGPKTYWTRELANDELILTFGADDVVCTRIYVRE
Ligand information
Ligand IDA80
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyMUTNCGKQJGXKEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
OpenEye OEToolkits 1.7.2CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C
ACDLabs 12.01O=C(O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(CCC3(C)C)(C)C
FormulaC22 H25 N O3
Name4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
ChEMBLCHEMBL25202
DrugBankDB04942
ZINCZINC000000538415
PDB chain2cbr 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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PDB2cbr Structures of cellular retinoic acid binding proteins I and II in complex with synthetic retinoids.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T54 T56 R59 D77 L120 R131 Y133
Binding residue
(residue number reindexed from 1)		T54 T56 R59 D77 L120 R131 Y133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.85,IC50=140nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001972 retinoic acid binding
GO:0005501 retinoid binding
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0016918 retinal binding
GO:0019841 retinol binding
GO:0042802 identical protein binding
Biological Process
GO:0015908 fatty acid transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2cbr, PDBe:2cbr, PDBj:2cbr
PDBsum2cbr
PubMed10531482
UniProtP62964|RABP1_BOVIN Cellular retinoic acid-binding protein 1 (Gene Name=CRABP1)

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