Structure of PDB 4l35 Chain A Binding Site BS01

Receptor Information
>4l35 Chain A (length=244) Species: 28442 (Haloarcula vallismortis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPAPEGEAIWLWLGTAGMFLGMLYFIARGWGETDSRRQKFYIATILITAI
AFVNYLAMALGFGLTIVEIAGEQRPIYWARYSDWLFTTPLLLYDLGLLAG
ADRNTISSLVSLDVLMIGTGLVATLSAGSGVLSAGAERLVWWGISTAFLL
VLLYFLFSSLSGRVADLPSDTRSTFKTLRNLVTVVWLVYPVWWLVGTEGI
GLVGIGIETAGFMVIDLVAKVGFGIILLRSHGVLDGAAETTGAG
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 chain4l35 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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PDB4l35 Crystal structure of Cruxrhodopsin-3 from Haloarcula vallismortis
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W84 T88 M116 W142 S145 T146 L149 W186 Y189 P190 W193 K220
Binding residue
(residue number reindexed from 1)		W84 T88 M116 W142 S145 T146 L149 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:4l35, PDBe:4l35, PDBj:4l35
PDBsum4l35
PubMed25268964
UniProtP94854|BACR_HALVA Cruxrhodopsin-3 (Gene Name=cop3)

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