Structure of PDB 4jr8 Chain A Binding Site BS01

Receptor Information
>4jr8 Chain A (length=234) Species: 28442 (Haloarcula vallismortis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEGEAIWLWLGTAGMFLGMLYFIARGWGETDSRRQKFYIATILITAIAFV
NYLAMALGFGLTIVEIAGEQRPIYWARYSDWLFTTPLLLYDLGLLAGADR
NTISSLVSLDVLMIGTGLVATLSAGSGVLSAGAERLVWWGISTAFLLVLL
YFLFSSLSGRVADLPSDTRSTFKTLRNLVTVVWLVYPVWWLVGTEGIGLV
GIGIETAGFMVIDLVAKVGFGIILLRSHGVLDGA
Ligand information
Ligand IDRET
InChIInChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyNCYCYZXNIZJOKI-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
ACDLabs 12.01O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
CACTVS 3.370CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
FormulaC20 H28 O
NameRETINAL
ChEMBLCHEMBL81379
DrugBank
ZINCZINC000004228262
PDB chain4jr8 Chain A Residue 301 [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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PDB4jr8 Crystal structure of Cruxrhodopsin-3 from Haloarcula vallismortis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W84 T88 M116 W142 S145 T146 W186 Y189 P190 W193 K220
Binding residue
(residue number reindexed from 1)		W81 T85 M113 W139 S142 T143 W183 Y186 P187 W190 K217
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0009881 photoreceptor activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0007602 phototransduction
GO:1902600 proton transmembrane transport
Cellular Component
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:4jr8, PDBe:4jr8, PDBj:4jr8
PDBsum4jr8
PubMed25268964
UniProtP94854|BACR_HALVA Cruxrhodopsin-3 (Gene Name=cop3)

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