Structure of PDB 6zzy Chain B Binding Site BS03

Receptor Information
>6zzy 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 chain6zzy Chain A Residue 1013 [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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PDB6zzy Cryo-EM photosystem I structure reveals adaptation mechanisms to extreme high light in Chlorella ohadii.
Resolution3.16 Å
Binding residue
(original residue number in PDB)		S424 S427 L428 G431 F432 L435 L533 I534 L579 F582 W583
Binding residue
(residue number reindexed from 1)		S421 S424 L425 G428 F429 L432 L530 I531 L576 F579 W580
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:6zzy, PDBe:6zzy, PDBj:6zzy
PDBsum6zzy
PubMed34462576
UniProtW8SUA3

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