Structure of PDB 4xk8 Chain B Binding Site BS26

Receptor Information
>4xk8 Chain B (length=733) Species: 3888 (Pisum sativum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALRFPRFSQGIAQDPTTRRIWFGIATAHDFESHDDITEGRLYQNIFASHF
GQLAIIFLWTSGNLFHVAWQGNFEAWVQDPFHVRPIAHAIWDPHFGQPAV
EAFTRGGALGPVNNAYSGVYQWWYTIGLRTNEDLYTGAIFLLFLSFISLL
AGWLHLQPKWKPSVSWFKNAESRLNHHLSGLFGVSSLAWAGHLVHVAIPG
SRGEYVRWNNFLDVLPHPQGLGPLLTGQWNLYAQNPSSSNHLFGTTQGAG
TAILTILGGFHPQTQSLWLTDMAHHHLAIAFLFLIGGHMYRTNFGIGHSI
KYILEAHIPPGGRLGRGHKGLYDTINNSIHFQLGLALASLGVITSLVAQH
MYSLPAYAFIAQDFTTQAALYTHHQYIAGFIMTGAFAHGPIFFIRDYNPE
QNADNVLARMLEHKEAIISHLSWASLFLGFHTLGLYVHNDVMLAFGTPEK
QILIEPIFAQWIQSAHGKTTYGFDVLLSSTNGPALNAGRNIWLPGWLNAI
NENSNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKK
DFGYSFPCDGPGRGGTCDISAWDAFYLAVFWMLNTIGWVTFYWHWKHITL
WRGNVSQFNESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWMFL
FGHLVWATGFMFLISWRGYWQELIETLAWAHERTPLANLIRWRDKPVALS
IVQARLVGLVHFSVGYIFTYAAFLIASTSGKFG
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 chain4xk8 Chain B Residue 820 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xk8 Structural basis for energy transfer pathways in the plant PSI-LHCI supercomplex
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H177 S180 H289 T293 F295 I297
Binding residue
(residue number reindexed from 1)		H176 S179 H288 T292 F294 I296
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:0009579 thylakoid
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xk8, PDBe:4xk8, PDBj:4xk8
PDBsum4xk8
PubMed26023133
UniProtP05311|PSAB_PEA Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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