Structure of PDB 4qi1 Chain A Binding Site BS04

Receptor Information
>4qi1 Chain A (length=228) Species: 362976 (Haloquadratum walsbyi DSM 16790) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGVEGEGIWLALGTIGMLLGMLYFIADGLDVQDPRQKEFYVITILIPAIA
AASYLSMFFGFGLTEVSLANGRVVDVYWARYADWLFTTPLLLLDIGLLAG
ASQRDIGALVGIDAFMIVTGLVATLTKVVVARYAFWTISTISMVFLLYYL
VAVFGEAVSDADEDTRSTFNALRNIILVTWAIYPVAWLVGTEGLALTGLY
GETLLFMVLDLVAKVGFGFILLRSRAIM
Ligand information
Ligand IDMPG
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
InChIKeyJPJYKWFFJCWMPK-GDCKJWNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O
CACTVS 3.385CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)O
FormulaC21 H40 O4
Name[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
ChEMBL
DrugBankDB03831
ZINCZINC000064436846
PDB chain4qi1 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qi1 Structural and Functional Studies of a Newly Grouped Haloquadratum walsbyi Bacteriorhodopsin Reveal the Acid-resistant Light-driven Proton Pumping Activity.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R114 D115 G117 A118 G121 A124 V128
Binding residue
(residue number reindexed from 1)		R104 D105 G107 A108 G111 A114 V118
Annotation score1
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:4qi1, PDBe:4qi1, PDBj:4qi1
PDBsum4qi1
PubMed26483542
UniProtQ18DH8|BACR1_HALWD Bacteriorhodopsin-I (Gene Name=bop1)

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