Structure of PDB 7coy Chain aB Binding Site BS02

Receptor Information
>7coy Chain aB (length=658) Species: 329726 (Acaryochloris marina MBIC11017) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKFPSFSQDLAQDPTTRRIWYGIATVHDFETHDGMTEENLYQKIFATHFG
HLSIIFLWSAGHLFHVAWQGNFEQWIQDPLTIRPIAHAIWDPHLGDAATQ
AFTQAGASGPVDLCYSGLYQWWYTIGMRTNGDLYIGSVFLMIVAAVMLFA
GWLHLQPKFRPSLAWFRDAESQMNHHLAVLFGASSLGWTGHLIHVAIPEA
RGQHVGWDNFLSTMPHPAGLAPFFTGRWGVYAQNPDTAGHIFGTSEGAGT
AIITFIGGFHPQTEALWLTDIAHHHLAIAVMYIIAGHMYLYDTYNESLHF
QLGFHLAALGVITSVVAQHMYSLPSYAFISQDHVTQAALYTHHQYIAGIL
AIGAFAHGGIFFVRDYDPERNKNNVLARALEHKEAIISHLSWVSMFSGFH
TLGVYVHNDTVVAFGTPEKQILVEPIFAQWIQPFMSQGPGDFLVHHGIAF
SLHVTVLICVKGCLDARGSKLMPDKKDFGYSFPCDGPGRGGTCDISAWDS
FYLAFFWMLNTIGWIVFYFNWKHLAIWSGNEAQFNTNSTYLMGWLRDYLW
GYSAQLINGYTPFGVNSLSVWAWIFLLGHLCWATGFLFLISWRGYWQELI
ETLVWAHQRTPLANLVTWKDKPVALSIVQGRLVGLVHFAVGYYVTYAAFV
IGATAPLG
Ligand information
Ligand IDG9R
InChIInChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50+;/m1./s1
InChIKeyQXWRYZIMSXOOPY-WXWFEFDWSA-M
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=O)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=O)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
FormulaC54 H70 Mg N4 O6
NameCHLOROPHYLL D ISOMER
ChEMBL
DrugBank
ZINC
PDB chain7coy Chain aA Residue 3101 [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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PDB7coy Structure of the far-red light utilizing photosystem I of Acaryochloris marina.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L623 L627 W628
Binding residue
(residue number reindexed from 1)		L545 L549 W550
Annotation score1
Enzymatic activity
Enzyme Commision number 1.97.1.12: photosystem I.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0009055 electron transfer activity
GO:0016168 chlorophyll binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7coy, PDBe:7coy, PDBj:7coy
PDBsum7coy
PubMed33879791
UniProtB0C475

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