Structure of PDB 7dr2 Chain bB Binding Site BS19

Receptor Information
>7dr2 Chain bB (length=706) Species: 2762 (Cyanophora paradoxa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTKFPKASQALAQDPTTRRIWYGIATANDFETNDGITEENLYQKIFASHF
GHLAIIFLWTSGNLFHVAWQGNFEQWVKDPLNTRPIAHAISDPHFGQRAI
EAFSQAGASSPVNISYSGVYQWWYTQGMRTNEELYNGAIFLLILSALSLF
AGWLHLQPKFRPNLSWFKNAESRLNHHLGGLFGTSSLAWTGHIVHVAIPE
SRGQHVGWDNFLQVAPHPAGLQPFFTGNWGVYTENPDTANHVFGSSDGAG
TAILTFLGGFHPQTQSLWLTDIAHHHLAIAVLFIVAGHMYGLYDTVNNSL
HFQLGLALAALGVITSLVAQHMYSIPPYAYLARDFTTQAALYTHHQYIAG
FLMVGAFAHGAIFLVRDYDAEQNKNNVLARIIDHKEAIISHLSWVSLFLG
FHTLGLYVHNDVVQAFGTPEKQILIEPVFAQWIQSVHGKSLYGFEVLLNN
ADSITRVAPGSAQPIWLPGWLDAINSGNNSLFLTIGPGDFLVHHAIALGL
HTTTLILVKGALDARGSKLMPDKKDFGYSFPCDGPGRGGTCDISAWDAFY
LAVFWMLNTIGWTTFYWHWKHLGVWQGNVAQFNESSTYLMGWFRDYLWLN
SSQLINGYNPFGMNNLSVWAWMFLFGHLIWATGFMFLISWRGYWQELIET
LVWAHERTPLANLVRWKDKPVALSIVQARLVGLAHFAVGYIVTYAAFLIA
STASKF
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 chain7dr2 Chain bB Residue 813 [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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PDB7dr2 Structural insights into an evolutionary turning-point of photosystem I from prokaryotes to eukaryotes
Resolution3.8 Å
Binding residue
(original residue number in PDB)		F47 H50 F51 W167 S173 R174 H177 H178 L182
Binding residue
(residue number reindexed from 1)		F46 H49 F50 W166 S172 R173 H176 H177 L181
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:0009522 photosystem I
GO:0009579 thylakoid
GO:0009842 cyanelle
GO:0016020 membrane
GO:0033115 cyanelle thylakoid membrane
GO:0042651 thylakoid membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7dr2, PDBe:7dr2, PDBj:7dr2
PDBsum7dr2
PubMed
UniProtP48113|PSAB_CYAPA Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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