Structure of PDB 7f9o Chain f Binding Site BS18

Receptor Information
>7f9o Chain f (length=733) Species: 77009 (Hordeum vulgare subsp. spontaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRFPRFSQGLAQDPTTRRIWFGIATAHDFESHDDITEERLYQNIFASHF
GQLAIIFLWTSGNLFHVAWQGNFESWIQDPLHVRPIAHAIWDPHFGQPAV
EAFTRGGAAGPVNIAYSGVYQWWYTIGLRTNEDLYTGALFLLFLSTLSLI
ASWLHLQPKWKPSLSWFKNAESRLNHHLSGLFGVSSLAWTGHLVHVAIPA
SRGEYVRWNNFLDVLPYPQGLGPLLTGQWNLYAQNPDSSNHLFGTAQGAG
TAILTLLGGFHPQTQSLWLTDMAHHHLAIAFIFLIAGHMYRTNFGIGHSI
KDLLEAHTPPGGRLGRGHKGLYDTINNSIHFQLGLALASLGVITSLVAQH
MYSLPPYAFIAQDFTTQAALYTHHQYIAGFIMTGAFAHGAIFFIRDYNPE
QNEDNVLARMLDHKEAIISHLSWASLFLGFHTLGLYVHNDVMLAFGTPEK
QILIEPIFAQWIQSAHGKTTYGFDILLSSTNGPAFNAGRSLWLPGWLNAV
NENSNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKK
DFGYSFPCDGPGRGGTCDISAWDAFYLAVFWMLNTIGWVTFYWHWKHITL
WQGNVSQFNESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWMFL
FGHLVWATGFMFLISWRGYWQELIETLAWAHERTPLANLIRWRDKPVALS
IVQARLVGLAHFSVGYIFTYAAFLIASTSGKFG
Ligand information
Ligand IDCLA
InChIInChI=1S/C55H73N4O5.Mg/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;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChIKeyATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
SoftwareSMILES
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=C)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=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
ACDLabs 12.01O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
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=C)C
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=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A
ChEMBL
DrugBankDB02133
ZINC
PDB chain7f9o Chain f Residue 817 [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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PDB7f9o Architecture of the chloroplast PSI-NDH supercomplex in Hordeum vulgare.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		L188 V195 H196 G221 L222
Binding residue
(residue number reindexed from 1)		L187 V194 H195 G220 L221
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:0009507 chloroplast
GO:0009522 photosystem I
GO:0009535 chloroplast thylakoid membrane
GO:0009536 plastid
GO:0009579 thylakoid
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7f9o, PDBe:7f9o, PDBj:7f9o
PDBsum7f9o
PubMed34879391
UniProtS4Z289

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