Structure of PDB 7dr0 Chain A Binding Site BS01

Receptor Information
>7dr0 Chain A (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 IDCL0
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;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
InChIKeyVIQFHHZSLDFWDU-DVXFRRMCSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@@H](C(=O)c8c7C)C(=O)OC)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[C@@H](C(=O)OC)C6=C89)C)c(C)c3C=C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A ISOMER
ChEMBL
DrugBank
ZINC
PDB chain7dr0 Chain A Residue 801 [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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PDB7dr0 Structural insights into an evolutionary turning-point of photosystem I from prokaryotes to eukaryotes
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I538 F541 T542 Y600 N601 V605 F608 I643 W646 L651 A655 F673 H677 W680 T739 F743
Binding residue
(residue number reindexed from 1)		I525 F528 T529 Y587 N588 V592 F595 I630 W633 L638 A642 F660 H664 W667 T726 F730
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:7dr0, PDBe:7dr0, PDBj:7dr0
PDBsum7dr0
PubMed
UniProtP48112|PSAA_CYAPA Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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