Structure of PDB 1cbr Chain B Binding Site BS01

Receptor Information

>1cbr Chain B (length=136) Species: 10090 (Mus musculus)

PNFAGTWKMRSSENFDELLKALGVNAMLRKVAVAAASKPHVEIRQDGDQF
YIKTSTTVRTTEINFKVGEGFEEETVDGRKCRSLPTWENENKIHCTQTLL
EGDGPKTYWTRELANDELILTFGADDVVCTRIYVRE

Ligand information

• Ligand ID: REA
• InChI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
• InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
  CACTVS 3.385: CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1
  CACTVS 3.385: CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1
  OpenEye OEToolkits 1.7.6: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
  ACDLabs 12.01: C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C
• Formula: C20 H28 O2
• Name: RETINOIC ACID
• ChEMBL: CHEMBL38
• DrugBank: DB00755
• ZINC: ZINC000012358651
• PDB chain: 1cbr Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cbr Crystal structures of cellular retinoic acid binding proteins I and II in complex with all-trans-retinoic acid and a synthetic retinoid.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): L120 R131 Y133
• Binding residue (residue number reindexed from 1): L120 R131 Y133
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=9.40,Kd=0.4nM
  BindingDB: Kd=>200nM

Gene Ontology

Molecular Function

• GO:0005501 retinoid binding
• GO:0008289 lipid binding
• GO:0016918 retinal binding
• GO:0019841 retinol binding

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:1cbr, PDBe:1cbr, PDBj:1cbr
• PDBsum: 1cbr
• PubMed: 7704533
• UniProt: P62965|RABP1_MOUSE Cellular retinoic acid-binding protein 1 (Gene Name=Crabp1)