Structure of PDB 5ulg Chain B Binding Site BS02

Receptor Information
>5ulg Chain B (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 B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ulg Rational Tuning of Visual Cycle Modulator Pharmacodynamics.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F61 F103 T147 E148 Y275
Binding residue
(residue number reindexed from 1)		F61 F103 T130 E131 Y248
Annotation score1
Binding affinityMOAD: 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

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Molecular Function
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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)

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