Structure of PDB 4jr8 Chain A Binding Site BS02

Receptor Information
>4jr8 Chain A (length=234) Species: 28442 (Haloarcula vallismortis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEGEAIWLWLGTAGMFLGMLYFIARGWGETDSRRQKFYIATILITAIAFV
NYLAMALGFGLTIVEIAGEQRPIYWARYSDWLFTTPLLLYDLGLLAGADR
NTISSLVSLDVLMIGTGLVATLSAGSGVLSAGAERLVWWGISTAFLLVLL
YFLFSSLSGRVADLPSDTRSTFKTLRNLVTVVWLVYPVWWLVGTEGIGLV
GIGIETAGFMVIDLVAKVGFGIILLRSHGVLDGA
Ligand information
Ligand ID22B
InChIInChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20?,33-31+,34-32?,39-21+,40-22+,41-25+,42-26?,43-29+,44-30?/t45-,46?/m1/s1
InChIKeyUVCQMCCIAHQDAF-CUMPQFAQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O
CACTVS 3.341CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O
ACDLabs 10.04OC(CCC(/C=C\C(=C\C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C
OpenEye OEToolkits 1.5.0CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O
CACTVS 3.341CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=C[CH](CCC(C)(C)O)C(C)(C)O
FormulaC50 H76 O4
NameBACTERIORUBERIN
ChEMBL
DrugBank
ZINC
PDB chain4jr8 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4jr8 Crystal structure of Cruxrhodopsin-3 from Haloarcula vallismortis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N104 T105 L112 G143 A147 F148 S159
Binding residue
(residue number reindexed from 1)		N101 T102 L109 G140 A144 F145 S156
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
View graph for
Cellular Component
External links
PDB RCSB:4jr8, PDBe:4jr8, PDBj:4jr8
PDBsum4jr8
PubMed25268964
UniProtP94854|BACR_HALVA Cruxrhodopsin-3 (Gene Name=cop3)

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