Structure of PDB 6pnj Chain a Binding Site BS29

Receptor Information
>6pnj Chain a (length=747) Species: 98439 (Fischerella thermalis PCC 7521) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVRVVVDNDPVPTSFQKWSQPGHFDRTLAKGAKTTTWIWNLHANAHDFDT
HTSDLEDISRKIFAAHFGHLAVVFIWLSGMYFHGARFSNFEAWMANPTGI
KPSAQVVWPIFGQEILNGDMGGGFHGIQITSGLFQMWRAAGFTNTFQLYC
TAIGGLVMAALMLFAGWFHYHKRAPKLEWFQNTQSMLNHHLAGLLGLGSL
GWTGHLIHVSLPTNKLLDTGVALKDIPLPHEFILNPSLMNKLYPHADWGF
VKGVVPFFTLQWGHFTDFLTFKGGLNPVTGGLWLTDVAHHHLAIAVMFII
AGHMYRTNWGIGHSIKEMLDDARTPNMLPFLSFIGPVGHKGLFEVLTTSW
HAQLSINLAMLGSLSIIIAHHMYAMPPYPYLATDYGTVVSLFTHHVWIGG
FLIVGGAAHAAIYMVRDYDPEQNFNNVLDRVLRHRDAIISHLAWVCQFLG
FHSFAMYCHNDTMRAFGRPQDMFSDTGIQLQPVFAQWLQHIHTMTILHDP
VSYAFGGGVVAVGGKVAMMPITLGTADFLIHHIHAFTIHVTVLVLLKGVL
FARSSRLIPDKANLGFRFPCDGPGRGGTCQVSAWDHVFLGLFWMYNSLSM
VIFHFFWKMQSDVWGTVGADGVVTHITGGNFATSSITNNGWLRDFLWAQS
TQVITSYNTSLSAYGLMFLGGHFIFGFSLMFLFSGRGYWQELIESIVWAH
NKLKVAPAIQPRALSIIHGRAVGVAHYLLGGIVTTWAFFLARMTAFG
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 chain6pnj Chain a Residue 1126 [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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PDB6pnj The structure of Photosystem I acclimated to far-red light illuminates an ecologically important acclimation process in photosynthesis
Resolution3.19 Å
Binding residue
(original residue number in PDB)		W85 S140 S399 T402 H403 W406 I773 W777
Binding residue
(residue number reindexed from 1)		W76 S131 S390 T393 H394 W397 I732 W736
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:6pnj, PDBe:6pnj, PDBj:6pnj
PDBsum6pnj
PubMed
UniProtG6FME9

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