Structure of PDB 7l0e Chain A Binding Site BS02

Receptor Information
>7l0e Chain A (length=505) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLFEV
GSEPFYHLFDGQALLHKFDFKEGHVTYHRRFIRTDAYVRAMTEKRIVITE
FGTCAFFRGVEVTDNALVNIYPVGEDYYACTETNFITKVNPETLETIKQV
DLCNYVSVNGATAHPHIENDGTVYNIGNCFSIAYNIVKIPPLQADKEDPI
SKSEIVVQFPCSDRFKPSYVHSFGLTPNYIVFVETPVKINLFKGANYMDC
FESNETMGVWLHIADKKRKKYINNKYRTSPFNLFHHINTYEDHEFLIVDL
CCWKGFEFVYNYLYLANLRENWEEVKKNARKAPQPEVRRYVLPLNIDKAD
TGKNLVTLPNTTATAILCSDETIWLEPEVLFSGPRQAFEFPQINYQKYGG
KPYTYAYGLGLNHFVPDRLCKLNVKTKETWVWQEPDSYPSEPIFVSHPDA
LEEDDGVVLSVVVSPGAGQKPAYLLILNAKDLSEVARAEVEINIPVTFHG
LFKKS
Ligand information
Ligand IDXQ7
InChIInChI=1S/C16H23F2NO2/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12,15,20H,4-9,11,19H2/t15-/m1/s1
InChIKeySXUQDOSXLJQVRA-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)[C@@H](CCN)O
CACTVS 3.385NCC[CH](O)c1cccc(OCC2CCC(F)(F)CC2)c1
ACDLabs 12.01FC1(CCC(CC1)COc2cccc(c2)C(O)CCN)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)C(CCN)O
FormulaC16 H23 F2 N O2
Name(1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol;
gem-difluoro-(R)-emixustat
ChEMBL
DrugBank
ZINC
PDB chain7l0e Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7l0e Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F61 F103 V134 T147 E148 Y338
Binding residue
(residue number reindexed from 1)		F59 F101 V118 T131 E132 Y310
Annotation score1
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
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Cellular Component
External links
PDB RCSB:7l0e, PDBe:7l0e, PDBj:7l0e
PDBsum7l0e
PubMed34081480
UniProtQ28175|RPE65_BOVIN Retinoid isomerohydrolase (Gene Name=RPE65)

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