Structure of PDB 2i21 Chain A Binding Site BS01

Receptor Information
>2i21 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]
TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAIVTLVPAIAF
TMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDAD
QGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFF
GFSMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFM
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 chain2i21 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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PDB2i21 Propagating Structural Perturbation Inside Bacteriorhodopsin: Crystal Structures of the M State and the D96A and T46V Mutants.
Resolution1.84 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
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:2i21, PDBe:2i21, PDBj:2i21
PDBsum2i21
PubMed17002299
UniProtP02945|BACR_HALSA Bacteriorhodopsin (Gene Name=bop)

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