Structure of PDB 7kux Chain B Binding Site BS23

Receptor Information
>7kux Chain B (length=732) Species: 3218 (Physcomitrium patens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRFPKFSRGLSQDPTTRRIWFGIATAHDFESHDDMTEERLYQKIFASHFG
QLAIIFLWTSGNLFHVAWQGNFEAWGQDPLHVRPIAHAIWDPHFGQPAVE
AFTRGGASGPVNIAYSGVYQWWYTIGLRTNQDLYGGSIFLLFVSALFLIA
GWLHLQPKWKPSVSWFKNAESRLNHHLSGLFGVSSLAWTGHLVHVAIPES
RGEHVRWNNLLTALPHPQGLGPFFAGQWNVYAQNPDSNSHLFGTSEGAGT
AILTFLGGFHPQTQSLWLTDMAHHHLAIAVIFIIAGHMYRTNFGIGHSMK
EILEAHTPPGGRLGRGHKGLYDTINNSLHFQLGLALASLGVITSLVAQHM
YSLPPYAFLAQDFTTQAALYTHHQYIAGFIMTGAFAHGAIFFIRDYNPEQ
NKDNVLARMLEHKEAIISHLSWASLFLGFHTLGLYVHNDVMLAFGTPEKQ
ILIEPVFAQWIQSAHGKALYGFDVLLSSADSPAFNAGQTLWLPGWLDAIN
NNSNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKKE
FGYSFPCDGPGRGGTCDISAWDAFYLAVFWMLNTIGWVTFYWHWKHITLW
QGNVAQFNESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWMFLF
GHLVWATGFMFLISWRGYWQELIETLAWAHERTPLANLVRWKDKPVALSI
VQARLVGLAHFSVGYIFTYAAFLIASTSGKFG
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 chain7kux Chain B Residue 1215 [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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PDB7kux The structure of the Physcomitrium patens photosystem I reveals a unique Lhca2 paralogue replacing Lhca4.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I127 L182 F183 S186 W190 M273 H276 H277 I280 I344 L347 V348 P357 Y358
Binding residue
(residue number reindexed from 1)		I125 L180 F181 S184 W188 M271 H274 H275 I278 I342 L345 V346 P355 Y356
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:7kux, PDBe:7kux, PDBj:7kux
PDBsum7kux
PubMed35190662
UniProtQ8MFA2|PSAB_PHYPA Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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