Structure of PDB 1f50 Chain A Binding Site BS01

Receptor Information
>1f50 Chain A (length=222) Species: 2242 (Halobacterium salinarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAF
TMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDAD
QGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFF
GFSMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIQTLLFM
VLDVSAKVGFGLILLRSRAIFG
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 chain1f50 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1f50 Coupling photoisomerization of retinal to directional transport in bacteriorhodopsin.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W86 T90 M118 W138 S141 T142 M145 W182 Y185 P186 W189 K216
Binding residue
(residue number reindexed from 1)		W82 T86 M114 W134 S137 T138 M141 W173 Y176 P177 W180 K207
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
Cellular Component
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:1f50, PDBe:1f50, PDBj:1f50
PDBsum1f50
PubMed10903866
UniProtP02945|BACR_HALSA Bacteriorhodopsin (Gene Name=bop)

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