Structure of PDB 1brd Chain A Binding Site BS01

Receptor Information
>1brd Chain A (length=170) Species: 2242 (Halobacterium salinarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEWIWLALGTALMGLGTLYFLVKGMDAKKFYAITTLVPAIAFTMYLSMLL
EQNPIYWARYADWLFTTPLLLLDLALLGTILALVGADGIMIGTGLVGALW
WAISTAAMLYILYVLFFGFTEVASTFKVLRNVTVVLWSAYPVVWLINIET
LLFMVLDVSAKVGFGLILLR
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 chain1brd Chain A Residue 249 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1brd Model for the structure of bacteriorhodopsin based on high-resolution electron cryo-microscopy.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		W86 T89 T90 M118 T121 W138 S141 W182 Y185 W189 D212 K216 L223 L224 R225
Binding residue
(residue number reindexed from 1)		W63 T66 T67 M90 T93 W101 S104 W137 Y140 W144 D157 K161 L168 L169 R170
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0009881 photoreceptor activity
GO:0015454 light-driven active monoatomic ion transmembrane transporter 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:1brd, PDBe:1brd, PDBj:1brd
PDBsum1brd
PubMed2359127
UniProtP02945|BACR_HALSA Bacteriorhodopsin (Gene Name=bop)

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