Structure of PDB 6pnj Chain b Binding Site BS37

Receptor Information
>6pnj Chain b (length=738) Species: 98439 (Fischerella thermalis PCC 7521) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQDLANDPTTRRIFYAIATAHDFESHDGMTEENLYQRIFASHF
GHLAIIFLWASGILFHVAWQGNFEVWIKDPVHVRPIAHAIWDAQFGPGAI
KAFTQAGARNPVDICYSGVYHWWYTIGLRTNTELYVGALFLILLAAVFLF
AGWLHLQPRYRPNLGWFKNSEARLNHHLAGLFGVSSLAWAGHLVHVAIPE
SRGQHVGWDNFLSTPPHPAGLWAFFTGNWGAYAQNPDTAEHVFSTSQGAG
TAILTFLGGFHPQTQSLWLTDMAHHHLAIAVVLIIAGHMYRTNWRIGHSI
KEMMDSKTFFGRKVEGPFNLPHQGLYETVNNSLHFQLSLALACLGVASSL
TAQHMYSMPPYAFIAKDFTTMAALYTHHQYIAGFLMVGAFSHAAIFWIKD
YDPEQNKGNVLERVLKHKEAIIAHLSWVSLFLGFHTLGLYVHNDVEVAFG
AADKQILIEPVFAQFIQSANGKILYGFHTLLSNPDSIAFTAWPNHANVWL
PGWLDAINNGTNSLFLTIGPGDFYVHHAIALGLHVTTLILVKGALDARGS
KLMPDKKDFGYAFPCDGPGRGGTCDISAWDASYLAVFWMLNTLGWVTFYW
HWKHLSIWQGNVAQFNESSTYLMGWFRDYLWANSAQLINGYNPYGTNNLA
VWAWMFLFGHLAWAVSFMFLITWRGYWQELIETLAWAHEQTPLSFGYWRD
KPVALSIVQARLVGLTHFTVGYIATYGAFLIASTASKF
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 b Residue 1226 [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)		I25 A26 H29 D30 L338 L342 F385 G389 S392 H393 Y562 W580
Binding residue
(residue number reindexed from 1)		I24 A25 H28 D29 L337 L341 F384 G388 S391 H392 Y561 W579
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
UniProtG6FMF0

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