Structure of PDB 3qbk Chain A Binding Site BS01

Receptor Information
>3qbk Chain A (length=261) Species: 2257 (Natronomonas pharaonis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKL
IAVSTILVPVVSIASYTGLASGLTISVLEMPAGHFAEGSSVMLGGEEVDG
VVTMWGRYLTWALSTPMILLALGLLAGSNATKLFTAITFDIAMCVTGLAA
ALTTSSHLMRWFWYAISCACFIVVLYILLVEWAQDAKAAGTADIFSTLKL
LTVVMWLGYPIVWALGVEGVAVLPVGYTSWAYSALDIVAKYIFAFLLLNY
LTSNEGVVSGS
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 chain3qbk Chain A Residue 292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qbk Crystal structures of an O-like blue form and an anion-free yellow form of pharaonis halorhodopsin
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W127 T131 M159 Y180 S183 F187 W222 Y225 P226 W229 K256
Binding residue
(residue number reindexed from 1)		W111 T115 M143 Y164 S167 F171 W206 Y209 P210 W213 K240
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:0034220 monoatomic ion 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:3qbk, PDBe:3qbk, PDBj:3qbk
PDBsum3qbk
PubMed21871461
UniProtP15647|BACH_NATPH Halorhodopsin (Gene Name=hop)

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