Structure of PDB 6yxr Chain B Binding Site BS02

Receptor Information
>6yxr Chain B (length=730) Species: 3046 (Dunaliella salina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPKFSQGLAQDPSTRRIWYGLATAHDFESHDGMTEENLYQKIFASHFGQL
AIIFLWTSGNLFHVAWQGNFEQWVTDPIHVRPIAHAIWDPHFGQPAVEAF
TRGGASGPVNIATSGVYQWWYTIGLRSNQELYVSSVFLALVSAVFLFAGW
LHLQPNFQPSLSWFKDAESRLNHHLAGLFGVSSLAWTGHLVHVAIPESRG
QHVGWDNFLSVLPHPQGLTPFWSGNWAAYAQNPDTASHAFGTADGSGTAI
LTFLGGFHPQTQSLWLSDMAHHHLAIAVLFIVAGHMYRTNFGIGHRLEAI
LEAHTPPAGGLGAGHKGLFHTVNNSLHFQLGLALASVGTITSLVAQHMYS
LPPYAYLAVDFTTQASLYTHHQYIAGFIMCGAFAHGAIFFIRDYDPEQNK
GNVLARVLDHKEAIISHLSWVSLFLGFHTLGLYVHNDVVQAFGTPEKQIL
IEPVFAQWIQAAQGKSLYGFDLLLASSSSPAYSAGQSLWLPGWLEAINNN
QNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKKDFG
YSFPCDGPGRGGTCDISAYDAFYLAVFWMLNTIGWVTFYWHWKHLTLWQG
NVSQFDESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWTFLFGH
LVYATGFMFLISWRGYWQELIETLVWAHEKTPLANLVYWKDKPVALSIVQ
ARLVGLAHFSVGYIFTYAAFLIASTAGRFG
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 chain6yxr 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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PDB6yxr Structure and energy transfer pathways of the Dunaliella Salina photosystem I supercomplex.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		S427 L428 F432 I534 L579 F582 W583
Binding residue
(residue number reindexed from 1)		S422 L423 F427 I529 L574 F577 W578
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:6yxr, PDBe:6yxr, PDBj:6yxr
PDBsum6yxr
PubMed32569661
UniProtD0FXZ0

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