Structure of PDB 1erb Chain A Binding Site BS01

Receptor Information
>1erb Chain A (length=173) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDCRVSSFRVKENFDKARFAGTWYAMAKKDPEGLFLQDNIVAEFSVDENG
HMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGN
DDHWIIDTDYETFAVQYSCRLLNLDGTCADSYSFVFARDPSGFSPEVQKI
VRQRQEELCLARQYRLIPHNGYC
Ligand information
Ligand IDETR
InChIInChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+
InChIKeyWKYDOCGICAMTKE-NBIQJRODSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
OpenEye OEToolkits 1.5.0CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C
ACDLabs 10.04O=C(NCC)\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C
OpenEye OEToolkits 1.5.0CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
CACTVS 3.341CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
FormulaC22 H33 N O
NameN-ETHYL RETINAMIDE
ChEMBLCHEMBL418471
DrugBankDB03917
ZINCZINC000012504028
PDB chain1erb Chain A Residue 184 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1erb The interaction of N-ethyl retinamide with plasma retinol-binding protein (RBP) and the crystal structure of the retinoid-RBP complex at 1.9-A resolution.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V61 M73 M88 Q98 C174
Binding residue
(residue number reindexed from 1)		V60 M72 M87 Q97 C173
Annotation score1
Binding affinityMOAD: Kd=8nM
PDBbind-CN: -logKd/Ki=8.10,Kd=8nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005501 retinoid binding
GO:0016918 retinal binding
GO:0019841 retinol binding
GO:0034632 retinol transmembrane transporter activity
Biological Process
GO:0034633 retinol transport
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1erb, PDBe:1erb, PDBj:1erb
PDBsum1erb
PubMed8227049
UniProtP18902|RET4_BOVIN Retinol-binding protein 4 (Gene Name=RBP4)

[Back to BioLiP]