Structure of PDB 6zzx Chain B Binding Site BS42

Receptor Information
>6zzx Chain B (length=731) Species: 2649997 (Chlorella ohadii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLFPKFSQALAQDPTTRRIWFGIATAHDFESHDGMTEERLYQKIFASHFG
QLAIIFLWTSGNLFHVAWQGNFEQWVQDPLHIRPIAHAIWDPHFGQPAVE
AFTRGGASGPVNISTSGVYQWWYTIGLRTNQELYTGSIFLLVLAALFLFA
GWLHLQPAFQPALSWFKNAESRLNHHLAGLFGVSSLAWTGHLVHVAIPES
RGQHVGWDNFLTVLPHPAGLTPFFTGNWAAYAENPDSASHVFNTAQGSGT
AILTFLGGFHPQTQSLWLTDMAHHHLAIAVIFILAGHMYRTIFGIGHSMR
EILEAQTPPSGSLGAGHKGLYDTVNNSLHFQLGLALASVGTISSLVAQHM
YSLPPYAFLAQDFTTQAALYTHHQYIAGFIMCGAFAHGAIFFVRDYDPAQ
NRGNVLARILDHKEALISHLSWASLFLGFHTLGLYVHNDVVQAFGTPEKQ
ILIEPVFAQWIQAAHGKTAYGFDFLLSSATSAPSLAGQALWLPGWLQGIN
SDANSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKKD
FGYSFPCDGPGRGGTCDISAWDAFYLAVFWMLNTIGWVTFYWHWKHLGIW
QGNVNQFNESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWMFLF
GHLIYATGFMFLISWRGYWQELIETLAWAHERTPLANLVRWRDKPVALSI
VQARLVGLTHFSVGYVLTYAAFLIASTSGKF
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 chain6zzx Chain B Residue 1234 [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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PDB6zzx Cryo-EM photosystem I structure reveals adaptation mechanisms to extreme high light in Chlorella ohadii.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q351 Y354 A461 W463 I464 Q465 L511 H521 V591 Y594 W595
Binding residue
(residue number reindexed from 1)		Q348 Y351 A458 W460 I461 Q462 L508 H518 V588 Y591 W592
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:6zzx, PDBe:6zzx, PDBj:6zzx
PDBsum6zzx
PubMed34462576
UniProtW8SUA3

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