Structure of PDB 5ulg Chain A Binding Site BS02

Receptor Information
>5ulg Chain A (length=506) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSSQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLF
EVGSEPFYHLFDGQALLHKFDFKEGHVTYHRRFIRTDAYVRAMTEKRIVI
TEFGTCAFPEVTDNALVNIYPVGEDYYACTETNFITKVNPETLETIKQVD
LCNYVSVNGATAHPHIENDGTVYNIGNCFIAYNIVKIPPLQADKEDPISK
SEIVVQFPCSDRFKPSYVHSFGLTPNYIVFVETPVKINLFKFLSGANYMD
CFESNETMGVWLHIADKKRKKYINNKYRTSPFNLFHHINTYEDHEFLIVD
LCCWKGFEFVYNYLYLANLRENWEEVKKNARKAPQPEVRRYVLPLNIDKA
DTGKNLVTLPNTTATAILCSDETIWLEPEVLFSGPRQAFEFPQINYQKYG
GKPYTYAYGLGLNHFVPDRLCKLNVKTKETWVWQEPDSYPSEPIFVSHPD
ALEEDDGVVLSVVVSPGAGQKPAYLLILNAKDLSEVARAEVEINIPVTFH
GLFKKS
Ligand information
Ligand ID8E4
InChIInChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1
InChIKeyUARCALHUUKLSEU-XJKSGUPXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O
ACDLabs 12.01C(CC(CCO)COc1cccc(c1)C(CCN)O)C
CACTVS 3.385CCC[CH](CCO)COc1cccc(c1)[CH](O)CCN
OpenEye OEToolkits 2.0.6CCCC(CCO)COc1cccc(c1)C(CCN)O
CACTVS 3.385CCC[C@@H](CCO)COc1cccc(c1)[C@H](O)CCN
FormulaC16 H27 N O3
Name(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain5ulg Chain A Residue 603 [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]
PDB5ulg Rational Tuning of Visual Cycle Modulator Pharmacodynamics.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F61 F103 T147 E148 Y275 F279 Y338
Binding residue
(residue number reindexed from 1)		F61 F103 T130 E131 Y248 F252 Y311
Annotation score1
Binding affinityMOAD: ic50=189nM
PDBbind-CN: -logKd/Ki=6.72,IC50=189nM
Enzymatic activity
Enzyme Commision number 3.1.1.64: retinoid isomerohydrolase.
5.3.3.22: lutein isomerase.
Gene Ontology
Molecular Function
GO:0001786 phosphatidylserine binding
GO:0003834 beta-carotene 15,15'-dioxygenase activity
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0016787 hydrolase activity
GO:0016853 isomerase activity
GO:0031210 phosphatidylcholine binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0050251 retinol isomerase activity
GO:0052884 all-trans-retinyl-palmitate hydrolase, 11-cis retinol forming activity
GO:0052885 all-trans-retinyl-ester hydrolase, 11-cis retinol forming activity
GO:1901612 cardiolipin binding
Biological Process
GO:0006629 lipid metabolic process
GO:0007601 visual perception
GO:0042572 retinol metabolic process
GO:0042574 retinal metabolic process
GO:1901827 zeaxanthin biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ulg, PDBe:5ulg, PDBj:5ulg
PDBsum5ulg
PubMed28476927
UniProtQ28175|RPE65_BOVIN Retinoid isomerohydrolase (Gene Name=RPE65)

[Back to BioLiP]