Structure of PDB 2jag Chain A Binding Site BS03

Receptor Information
>2jag Chain A (length=242) Species: 478009 (Halobacterium salinarum R1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVRENALLSSSLWVNVALAGIAILVFVYMGRTIRPGRPRLIWGATLMIPL
VSISSYLGLLSGLTVGMIEMPAGHALAGEMVRSQWGRYLTWALSTPMILL
ALGLLADVDLGSLFTVIAADIGMCVTGLAAAMTTSALLFRWAFYAISCAF
FVVVLSALVTDWAASASSAGTAEIFDTLRVLVVVLWLGYPIVWAVGVEGL
ALVQSVGATSWAYSVLDVFAKYVFAFILLRWVANNERTVAVA
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 chain2jag Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jag The crystal structure of the L1 intermediate of halorhodopsin at 1.9 angstroms resolution.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		W112 T116 M144 Y165 S168 F172 W207 Y210 P211 D238 K242
Binding residue
(residue number reindexed from 1)		W91 T95 M123 Y144 S147 F151 W186 Y189 P190 D217 K221
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:0034220 monoatomic ion 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:2jag, PDBe:2jag, PDBj:2jag
PDBsum2jag
PubMed17117890
UniProtB0R2U4|BACH_HALS3 Halorhodopsin (Gene Name=hop)

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