Structure of PDB 3vvk Chain B Binding Site BS01

Receptor Information
>3vvk Chain B (length=258) Species: 2257 (Natronomonas pharaonis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLIA
VSTILVPVVSIASYTGLASGLTISVLEMPAGHFAEGSSVMLGGEEVDGVV
TMWGRYLTWALSTPMILLALGLLAGSNATKLFTAITFDIAMCVTGLAAAL
TTSSHLMRWFWYAISCACFIVVLYILLVEWAQDAKAAGTADIFSTLKLLT
VVMWLGYPIVWALGVEGVAVLPVGYTSWAYSALDIVAKYIFAFLLLNYLT
SNEGVVSG
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 chain3vvk 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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PDB3vvk Large deformation of helix F during the photoreaction cycle of Pharaonis halorhodopsin in complex with azide
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y124 W127 T131 M159 Y180 S183 F187 W222 Y225 P226 W229 K256
Binding residue
(residue number reindexed from 1)		Y106 W109 T113 M141 Y162 S165 F169 W204 Y207 P208 W211 K238
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:3vvk, PDBe:3vvk, PDBj:3vvk
PDBsum3vvk
PubMed23442859
UniProtP15647|BACH_NATPH Halorhodopsin (Gene Name=hop)

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