Structure of PDB 4jq6 Chain A Binding Site BS01

Receptor Information
>4jq6 Chain A (length=197) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYVGISFWLAAAIMLASTVFFFVERSDVPVKWKTSLTVAGLVTGVAFWHY
LYMRGVWIYAGETPTVFRYIDWLITVPLQIIEFYLIIAVFWKLLIASLVM
LIGGFIGEAGLGDVVVWWIVGMIAWLYIIYEIFLFNTIKWIVTVGWAIYP
IGYAWGYFGDGLNEDALNIVYNLADLINKAAFGLAIWAAAMKDKETS
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 chain4jq6 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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PDB4jq6 Cross-protomer interaction with the photoactive site in oligomeric proteorhodopsin complexes.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		W80 V84 M116 G120 W134 G137 W180 Y183 P184 Y187 D209 K213
Binding residue
(residue number reindexed from 1)		W72 V76 M100 G104 W118 G121 W146 Y149 P150 Y153 D175 K179
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0009881 photoreceptor activity
GO:0010461 light-activated monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0007602 phototransduction
GO:0034220 monoatomic ion 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:4jq6, PDBe:4jq6, PDBj:4jq6
PDBsum4jq6
PubMed24100316
UniProtQ4PP54

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