Structure of PDB 4wav Chain A Binding Site BS01

Receptor Information
>4wav Chain A (length=227) Species: 768065 (Haloquadratum walsbyi C23) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVEGEGIWLALGTIGMLLGMLYFIADGLDVQDPRQKEFYVITILIPAIAA
ASYLSMFFGFGLTEVSLANGRVVDVYWARYANWLFTTPLLLLDIGLLAGA
SQRDIGALVGIDAFMIVTGLVATLTKVVVARYAFWTISTISMVFLLYYLV
AVFGEAVSDADEDTRSTFNALRNIILVTWAIYPVAWLVGTEGLALTGLYG
ETLLFMVLDLVAKVGFGFILLRSRAIM
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 chain4wav 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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PDB4wav Crystal structure of an acid-tolerant light-driven proton pump at 1.85 Angstroms resolution
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W94 T97 T98 I127 W146 S149 T150 W190 Y193 P194 W197 D220 K224
Binding residue
(residue number reindexed from 1)		W83 T86 T87 I116 W135 S138 T139 W179 Y182 P183 W186 D209 K213
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:4wav, PDBe:4wav, PDBj:4wav
PDBsum4wav
PubMed
UniProtG0LFX8|BACR1_HALWC Bacteriorhodopsin-I (Gene Name=bop1)

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