Structure of PDB 8k5o Chain r Binding Site BS06

Receptor Information
>8k5o Chain r (length=62) Species: 1052 (Halorhodospira halochloris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRTGLTDEECQEIHEMNMLGMHAYWSIGLIANALAYAWRPFHQGRAGNRL
EDHAPDYVRSAL
Ligand information
Ligand IDA1LZQ
InChIInChI=1S/C55H71N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,19,25,27-30,32,34-35,39-40,51H,1,14-18,20-24,26H2,2-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/t32?,34-,35+,39-,40+,51-;/m1./s1
InChIKeyFQBSMLYJYBYPGF-CZXYOYAHSA-M
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@@H](C)[C@@H]7CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)[C@H](C)[C@H]4C=C
CACTVS 3.385COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)[CH](C)[CH]4C=C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C(=O)C)C=C4C(C(C5=[N]4[Mg]36[N]7=C(C(C(C7=C2)C)CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C(=O)C)C=C4[C@@H]([C@H](C5=[N]4[Mg]36[N]7=C([C@H]([C@@H](C7=C2)C)CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N6C(=C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C
FormulaC55 H70 Mg N4 O6
NameTrans-Geranyl 8-vinyl-bacteriochlorophyll B
ChEMBL
DrugBank
ZINC
PDB chain8k5o Chain r Residue 102 [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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PDB8k5o Structural insights into the unusual core photocomplex from a triply extremophilic purple bacterium, Halorhodospira halochloris.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		H17 M21 M24 H25 W28
Binding residue
(residue number reindexed from 1)		H14 M18 M21 H22 W25
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042314 bacteriochlorophyll binding
GO:0046872 metal ion binding
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030076 light-harvesting complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8k5o, PDBe:8k5o, PDBj:8k5o
PDBsum8k5o
PubMed38411333
UniProtA0A0X8X9B2

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