Structure of PDB 7dwq Chain A Binding Site BS17

Receptor Information
>7dwq Chain A (length=726) Species: 329726 (Acaryochloris marina MBIC11017) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAGKPGHFNKSLSKGPQTTTWIWNLHALAHDFDTQTNDLEEISRKIFSAH
FGHLSIIFVWISGMIFHAARFSNYYAWLADPLGNKPSAHVVWPIVGQDIL
NADVGNGFRGVQITSGLFHILRGAGMTDPGELYSAAIGALVAAVVMMYAG
YYHYHKKAPKLEWFQNAESTMTHHLIVLLGLGNLAWTGHLIHVSLPVNKL
LDSGVAPQDIPIPHEFLFDNGFMADLYPSFAQGLMPYFTLNWGAYSDFLT
FKGGLDPTTGGLWMTDIAHHHLALAVMYIIAGHMYRTNWGIGHSMKEIME
SHKGPFTGEGHKGLYEVLTTSWHAQLAINLATWGSFSIIVAHHMYAMPPY
PYLATDYGTQLNLFVHHMWIGGFLIVGGAAHAAIFMVRDYDPAVNQNNVL
DRMLRHRDTIISHLNWVCIFLGFHSFGLYIHNDNMRSLGRPQDMFSDTAI
QLQPIFSQWVQNLQANVAGTIRAPLAEGASSLAWGGDPLFVGGKVAMQHV
SLGTADFMIHHIHAFQIHVTVLILIKGVLYARSSRLIPDKANLGFRFPCD
GPGRGGTCQSSGWDHIFLGLFWMYNCISIVNFHFFWKMQSDVWGAANANG
GVNYLTAGNWAQSSITINGWLRDFLWAQSVQVINSYGSALSAYGILFLGA
HFIWAFSLMFLFSGRGYWQELIESIVWAHSKLKIAPAIQPRAMSITQGRA
VGLGHYLLGGIVTSWSFYLARILALG
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 A Residue 1117 [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)		G209 N210 W213 I294 H297 H298 L301 F363 V367 P376 Y377
Binding residue
(residue number reindexed from 1)		G182 N183 W186 I267 H270 H271 L274 F336 V340 P349 Y350
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
UniProtB0C474|PSAA_ACAM1 Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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