Structure of PDB 4rsc Chain A Binding Site BS02

Receptor Information
>4rsc Chain A (length=504) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLFEV
GSEPFYHLFDGQALLHKFDFKEGHVTYHRRFIRTDAYVRAMTEKRIVITE
FGTCAFEVTDNALVNIYPVGEDYYACTETNFITKVNPETLETIKQVDLCN
YVSVNGATAHPHIENDGTVYNIGNCFIAYNIVKIPPLQADKEDPISKSEI
VVQFPCSDRFKPSYVHSFGLTPNYIVFVETPVKINLFKFLSSGANYMDCF
ESNETMGVWLHIADKKRKKYINNKYRTSPFNLFHHINTYEDHEFLIVDLC
CWKGFEFVYNYLYLANLRENWEEVKKNARKAPQPEVRRYVLPLNIDKADT
GKNLVTLPNTTATAILCSDETIWLEPEVLFSGPRQAFEFPQINYQKYGGK
PYTYAYGLGLNHFVPDRLCKLNVKTKETWVWQEPDSYPSEPIFVSHPDAL
EEDDGVVLSVVVSPGAGQKPAYLLILNAKDLSEVARAEVEINIPVTFHGL
FKKS
Ligand information
Ligand IDA3V
InChIInChI=1S/C16H25NO2/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,1-3,5-6,9-10,12,17H2/t16-/m1/s1
InChIKeyWJIGGYYSZBWCGC-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCN)O
CACTVS 3.385NCC[CH](O)c1cccc(OCC2CCCCC2)c1
CACTVS 3.385NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
ACDLabs 12.01O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCC2CCCCC2)C(CCN)O
FormulaC16 H25 N O2
Name(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
ChEMBLCHEMBL2107821
DrugBankDB12608
ZINCZINC000059126886
PDB chain4rsc 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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PDB4rsc Catalytic mechanism of a retinoid isomerase essential for vertebrate vision.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F61 F103 V134 T147 E148 N194
Binding residue
(residue number reindexed from 1)		F59 F101 V114 T127 E128 N174
Annotation score1
Binding affinityMOAD: ic50=232nM
PDBbind-CN: -logKd/Ki=6.63,IC50=232nM
BindingDB: IC50=<1000nM
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:4rsc, PDBe:4rsc, PDBj:4rsc
PDBsum4rsc
PubMed25894083
UniProtQ28175|RPE65_BOVIN Retinoid isomerohydrolase (Gene Name=RPE65)

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