Structure of PDB 4qid Chain B Binding Site BS01

Receptor Information
>4qid Chain B (length=224) Species: 362976 (Haloquadratum walsbyi DSM 16790) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGEGIWLALGTIGMLLGMLYFIADGLDVQDPRQKEFYVITILIPAIAAAS
YLSMFFGFGLTEVSLANGRVVDVYWARYADWLFTTPLLLLDIGLLAGASQ
RDIGALVGIDAFMIVTGLVATLTKVVVARYAFWTISTISMVFLLYYLVAV
FGEAVSDADEDTRSTFNALRNIILVTWAIYPVAWLVGTEGLALTGLYGET
LLFMVLDLVAKVGFGFILLRSRAI
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 chain4qid Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qid An acid-tolerant light-driven proton pump
Resolution2.57 Å
Binding residue
(original residue number in PDB)		W94 T98 W146 S149 T150 W190 Y193 P194 K224
Binding residue
(residue number reindexed from 1)		W81 T85 W133 S136 T137 W177 Y180 P181 K211
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:4qid, PDBe:4qid, PDBj:4qid
PDBsum4qid
PubMed
UniProtQ18DH8|BACR1_HALWD Bacteriorhodopsin-I (Gene Name=bop1)

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