Structure of PDB 5g36 Chain A Binding Site BS01

Receptor Information
>5g36 Chain A (length=242) Species: 2242 (Halobacterium salinarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAAVRENALLSSSLWVNVALAGIAILVFVYMGRTIRPGRPRLIWGATLMI
PLVSISSYLGLLSGLTVGMIEMPAGHALAGEMVRSQWGRYLTWALSTPMI
LLALGLLADVDLGSLFTVIAADIGMCVTGLAAAMTTSALLFRWAFYAISC
AFFVVVLSALVTDWAASASSAGTAEIFDTLRVLTVVLWLGYPIVWAVGVE
GLALVQSVGVTSWAYSVLDVFAKYVFAFILLRWVANNERTVA
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 chain5g36 Chain A Residue 1262 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g36 Crystal Structure of Halobacterium Salinarum Halorhodopsin with Partially Depopulated Primary Chloride Binding Site
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T116 M144 S168 C169 F172 W207 Y210 P211 W214 K242
Binding residue
(residue number reindexed from 1)		T97 M125 S149 C150 F153 W188 Y191 P192 W195 K223
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:5g36, PDBe:5g36, PDBj:5g36
PDBsum5g36
PubMed27599860
UniProtB0R2U4|BACH_HALS3 Halorhodopsin (Gene Name=hop)

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