Structure of PDB 1pxr Chain A Binding Site BS01

Receptor Information
>1pxr Chain A (length=226) Species: 2242 (Halobacterium salinarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVAAIAFT
MYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQ
GTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFG
FTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIET
LLFMVLDVSAKVGFGLILLRSRAIFG
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 chain1pxr 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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PDB1pxr Side-chain Contributions to Membrane Protein Structure and Stability.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W86 T90 M118 S141 M145 W182 Y185 W189 K216
Binding residue
(residue number reindexed from 1)		W81 T85 M113 S136 M140 W177 Y180 W184 K211
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0009881 photoreceptor activity
GO:0015454 light-driven active monoatomic ion transmembrane transporter 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:1pxr, PDBe:1pxr, PDBj:1pxr
PDBsum1pxr
PubMed14659758
UniProtP02945|BACR_HALSA Bacteriorhodopsin (Gene Name=bop)

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