Structure of PDB 7dr2 Chain aA Binding Site BS12

Receptor Information
>7dr2 Chain aA (length=739) Species: 2762 (Cyanophora paradoxa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIVIDKDPVSTSFDKWAVPGHFSRTLAKGPKTTTWIWNLHADVHDFDSYT
SDLEEVSRKIFSAHFGHLAVVFIWLSGAYFHGARFSNYEAWLSNPTTIKP
SAQVVWPIVGQEILNGDVGGGFQGIQITSGLFQMWRASGITTELQLYVTA
IGALVMAALMLFAGWFHYHKAAPKLEWFQNAESMMNHHLGGLFGLGSLSW
AGHQIHVSLPVNKLLDSGVSPQEIPLPHEFILNKDLIAQLYPSFGQGLTP
FFTLNWNEYSDFLTFKGGLNPVTGGLWLSDSAHHHLAIAVLFIVAGHMYR
TNWGIGHSMKEMYDSHKGPFTGEGHKGVYEIFTNSWHAQLSLNLALFGSL
SIIVAHHMYSMPPYPYLATDYATSLCLFTHHVWIGGFLIVGAGAHAAIFM
VRDYDPAQNYNNLVDRVLRHRDAIISHLNWVCIFLGFHSFGLYIHNDTMR
ALGRPQDMFSDAAIQLQPVFAQWVQGVNSAAAGNTAPNALANASYAFGGD
IVSVGGKVAMMPISLGTADFLVHHIHAFTIHVTVLILLKGVLFARNSRLI
PDKANLGFRFPCDGPGRGGTCQVSAWDHVFLGLFWMYNSLSVVLFHFSWK
MQSDVWGNVTADGAVSHITGNNFAQGAITINGWLRDFLWAQASQVIQSYG
SALSAYGLMFLGAHFIWAFSLMFLFSGRGYWQELIESIVWAHNKLKFAPS
IQPRALSITQGRAVGVAHYLLGGIATTWSFFHARIISVG
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 aA Residue 812 [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)		T24 S25 F26 K28 W29 H34 K72 S75 L174 G177 W178 Y181 H182
Binding residue
(residue number reindexed from 1)		T11 S12 F13 K15 W16 H21 K59 S62 L161 G164 W165 Y168 H169
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:0009536 plastid
GO:0009579 thylakoid
GO:0016020 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
UniProtA0A097PBL3

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