Structure of PDB 7k88 Chain A Binding Site BS02

Receptor Information
>7k88 Chain A (length=501) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLFE
VGSEPFYHLFDGQALLHKFDFKEGHVTYHRRFIRTDAYVRAMTEKRIVIT
EFGTCAFEVTDNALVNIYPVGEDYYACTETNFITKVNPETLETIKQVDLC
NYVSVNGATAHPHIENDGTVYNIGNCFGSIAYNIVKIPPLQADKEDPISK
SEIVVQFPCSDRFKPSYVHSFGLTPNYIVFVETPVKINLGANYMDCFESN
ETMGVWLHIADKKRKKYINNKYRTSPFNLFHHINTYEDHEFLIVDLCCWK
GFEFVYNYLYLANLRENWEEVKKNARKAPQPEVRRYVLPLNIDKADTGKN
LVTLPNTTATAILCSDETIWLEPEVLFSGPRQAFEFPQINYQKYGGKPYT
YAYGLGLNHFVPDRLCKLNVKTKETWVWQEPDSYPSEPIFVSHPDALEED
DGVVLSVVVSPGAGQKPAYLLILNAKDLSEVARAEVEINIPVTFHGLFKK
S
Ligand information
Ligand ID32M
InChIInChI=1S/C20H42O7/c1-2-3-4-5-6-7-9-22-11-13-24-15-17-26-19-20-27-18-16-25-14-12-23-10-8-21/h21H,2-20H2,1H3
InChIKeyVVSOZSGWKFPDFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCCCCCCOCCOCCOCCOCCOCCOCCO
ACDLabs 12.01O(CCOCCCCCCCC)CCOCCOCCOCCOCCO
FormulaC20 H42 O7
Name3,6,9,12,15,18-hexaoxahexacosan-1-ol;
HEXAETHYLENE GLYCOL MONOOCTYL ETHER
ChEMBL
DrugBank
ZINC
PDB chain7k88 Chain A Residue 602 [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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PDB7k88 Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F61 V134 E148 H241 Y275 H313 Y338 F418 L437 L439 P444 V524 H527
Binding residue
(residue number reindexed from 1)		F60 V115 E129 H219 Y243 H281 Y306 F386 L405 L407 P412 V492 H495
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:7k88, PDBe:7k88, PDBj:7k88
PDBsum7k88
PubMed34081480
UniProtQ28175|RPE65_BOVIN Retinoid isomerohydrolase (Gene Name=RPE65)

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