Structure of PDB 6guy Chain A Binding Site BS01

Receptor Information
>6guy Chain A (length=241) Species: 35743 (Halorubrum sodomense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAGYDLLGDGRPETLWLGIGTLLMLIGTFYFLVRGWGVTDKDAREYYAVT
ILVPGIASAAYLSMFFGIGLTEVTVGGEMLDIYYARYADWLFTTPLLLLD
LALLAKVDRVTIGTLVGVDALMIVTGLIGALSHTAIARYSWWLFSTICMI
VVLYFLATSLRSAAKERGPEVASTFNTLTALVLVLWTAYPILWIIGTEGA
GVVGLGIETLLFMVLDVTAKVGFGFILLRSRAILGDTEAPE
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 chain6guy Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6guy Room temperature structure of Archaerhodopsin-3 via LCP extruder using synchrotron radiation
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W96 T100 M128 W148 S151 M155 W192 Y195 P196 W199 K226
Binding residue
(residue number reindexed from 1)		W90 T94 M122 W142 S145 M149 W186 Y189 P190 W193 K220
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:6guy, PDBe:6guy, PDBj:6guy
PDBsum6guy
PubMed
UniProtP96787|BACR3_HALSD Archaerhodopsin-3 (Gene Name=aop3)

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