Structure of PDB 7dwq Chain B Binding Site BS26

Receptor Information
>7dwq Chain B (length=659) Species: 329726 (Acaryochloris marina MBIC11017) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPSFSQDLAQDPTTRRIWYGIATVHDFETHDGMTEENLYQKIFATHFGH
LSIIFLWSAGHLFHVAWQGNFEQWIQDPLTIRPIAHAIWDPHLGDAATQA
FTQAGASGPVDLCYSGLYQWWYTIGMRTNGDLYIGSVFLMIVAAVMLFAG
WLHLQPKFRPSLAWFRDAESQMNHHLAVLFGASSLGWTGHLIHVAIPEAR
GQHVGWDNFLSTMPHPAGLAPFFTGRWGVYAQNPDTAGHIFGTSEGAGTA
IITFIGGFHPQTEALWLTDIAHHHLAIAVMYIIAGHMKGLYDTYNESLHF
QLGFHLAALGVITSVVAQHMYSLPSYAFISQDHVTQAALYTHHQYIAGIL
AIGAFAHGGIFFVRDYDPERNKNNVLARALEHKEAIISHLSWVSMFSGFH
TLGVYVHNDTVVAFGTPEKQILVEPIFAQWIQAAFMSQGPGDFLVHHGIA
FSLHVTVLICVKGCLDARGSKLMPDKKDFGYSFPCDGPGRGGTCDISAWD
SFYLAFFWMLNTIGWIVFYFNWKHLAIWSGNEAQFNTNSTYLMGWLRDYL
WGYSAQLINGYTPFGVNSLSVWAWIFLLGHLCWATGFLFLISWRGYWQEL
IETLVWAHQRTPLANLVTWKDKPVALSIVQGRLVGLVHFAVGYYVTYAAF
VIGATAPLG
Ligand information
Ligand IDCL7
InChIInChI=1S/C54H72N4O6.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,(H2-2,55,56,57,58,59,61);/q-2;+4/p-2/b33-24+,43-26-;/t31-,32-,35+,39+,50-;/m1./s1
InChIKeyFBCRYORFRGRJBC-ACDPFEIMSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCC1=C(C2=Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c(c7C)C(=O)[C@@H](C8=C9N6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=O)OC)C)C=O)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=C7[C@@H](C(=O)OC)C(=O)c8c(C)c9C=C1[N@@]2[Mg]4([N@@]56)n9c78)c(C)c3C=O
OpenEye OEToolkits 1.7.5CCC1=C(C2=Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c(c7C)C(=O)C(C8=C9N6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C)C=O)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=C7[CH](C(=O)OC)C(=O)c8c(C)c9C=C1[N]2[Mg]4([N]56)n9c78)c(C)c3C=O
FormulaC54 H70 Mg N4 O6
NameCHLOROPHYLL D
ChEMBL
DrugBank
ZINC
PDB chain7dwq Chain B Residue 1224 [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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PDB7dwq A unique photosystem I reaction center from a chlorophyll d-containing cyanobacterium Acaryochloris marina.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W60 H64 S118 T373 H374 Y377 I378 Y721
Binding residue
(residue number reindexed from 1)		W57 H61 S115 T341 H342 Y345 I346 Y644
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7dwq, PDBe:7dwq, PDBj:7dwq
PDBsum7dwq
PubMed34002536
UniProtB0C475

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