Structure of PDB 4pxk Chain A Binding Site BS01

Receptor Information
>4pxk Chain A (length=236) Species: 272569 (Haloarcula marismortui ATCC 43049) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APGSEGIWLWLGTAGMFLGMLYFIARGWGETDGRRQKFYIATILITAIAF
VNYLAMALGFGLTFIEFGGEQHPIYWARYTDWLFTTPLLLYNLGLLAGAD
RNTIYSLVSLDVLMIGTGVVATLSAGSGVLSAGAERLVWWGISTAFLLVL
LYFLFSSLSGRVANLPSDTRSTFKTLRNLVTVVWLVYPVWWLVGSEGLGL
VGIGIETAGFMVIDLVAKVGFGIILLRSHGVLDGAA
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 chain4pxk 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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PDB4pxk Crystal Structure of Escherichia coli-Expressed Haloarcula marismortui Bacteriorhodopsin I in the Trimeric Form.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W84 T88 M116 S145 W186 Y189 P190 W193 K220
Binding residue
(residue number reindexed from 1)		W82 T86 M114 S143 W184 Y187 P188 W191 K218
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:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pxk, PDBe:4pxk, PDBj:4pxk
PDBsum4pxk
PubMed25479443
UniProtQ5UXY6|BACR1_HALMA Bacteriorhodopsin-I (Gene Name=bop)

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