Structure of PDB 4zhk Chain B Binding Site BS03

Receptor Information
>4zhk Chain B (length=510) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLFE
VGSEPFYHLFDGQALLHKFDFKEGHVTYHRRFIRTDAYVRAMTEKRIVIT
EFGTCAFPEVTDNALVNIYPVGEDYYACTETNFITKVNPETLETIKQVDL
CNYVSVNGATAHPHIENDGTVYNIGNCFIAYNIVKIPPLQADKEDPISKS
EIVVQFPCSDRFKPSYVHSFGLTPNYIVFVETPVKINLFKFLSSWSLWGA
NYMDCFESNETMGVWLHIADKKRKKYINNKYRTSPFNLFHHINTYEDHEF
LIVDLCCWKGFEFVYNYLYLANLRENWEEVKKNARKAPQPEVRRYVLPLN
IDKADTGKNLVTLPNTTATAILCSDETIWLEPEVLFSGPRQAFEFPQINY
QKYGGKPYTYAYGLGLNHFVPDRLCKLNVKTKETWVWQEPDSYPSEPIFV
SHPDALEEDDGVVLSVVVSPGAGQKPAYLLILNAKDLSEVARAEVEINIP
VTFHGLFKKS
Ligand information
Ligand IDA9V
InChIInChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m1/s1
InChIKeyJEPZJYPEDPLQFU-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCO)O
CACTVS 3.385OCC[CH](O)c1cccc(OCC2CCCCC2)c1
ACDLabs 12.01OC(c1cccc(c1)OCC2CCCCC2)CCO
OpenEye OEToolkits 1.9.2c1cc(cc(c1)OCC2CCCCC2)C(CCO)O
FormulaC16 H24 O3
Name(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
ChEMBL
DrugBank
ZINCZINC000230507504
PDB chain4zhk Chain B Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zhk Molecular pharmacodynamics of emixustat in protection against retinal degeneration.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		L60 H241 F312 Y338 L341 E417 F418 F442 P444 H527
Binding residue
(residue number reindexed from 1)		L59 H218 F289 Y315 L318 E394 F395 F419 P421 H504
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:4zhk, PDBe:4zhk, PDBj:4zhk
PDBsum4zhk
PubMed26075817
UniProtQ28175|RPE65_BOVIN Retinoid isomerohydrolase (Gene Name=RPE65)

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