Structure of PDB 7dwq Chain A Binding Site BS43

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 IDPHO
InChIInChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1
InChIKeyCQIKWXUXPNUNDV-RCBXBCQGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c([nH]3)cc4nc(c5c6c(c(c([nH]6)cc1n2)C)C(=O)C5C(=O)OC)C(C4C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C=C)C
CACTVS 3.370CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C
ACDLabs 12.01O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(\C=C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)C(=C5C)CC)C)C6C
OpenEye OEToolkits 1.7.6CCC1=C(/c/2c/c3c(c(c([nH]3)/cc/4\nc(c5c6c(c(/c(/[nH]6)c/c1n2)C)C(=O)[C@@H]5C(=O)OC)[C@H]([C@@H]4C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C=C)C
CACTVS 3.370CCc1c(C)c2cc3[nH]c(cc4nc([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)c5[CH](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C
FormulaC55 H74 N4 O5
NamePHEOPHYTIN A
ChEMBLCHEMBL3349047
DrugBank
ZINC
PDB chain7dwq Chain A Residue 1013 [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)		A682 F683 M686 Y694 W695 L698
Binding residue
(residue number reindexed from 1)		A655 F656 M659 Y667 W668 L671
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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