Structure of PDB 7blz Chain B Binding Site BS44

Receptor Information
>7blz Chain B (length=731) Species: 280699 (Cyanidioschyzon merolae strain 10D) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQALASDPTTRRIWYGIATAHDFESHDGMTEENLYQKIFASHF
GHLAIIFLWTSGNLFHVAWQGNFEQWVANPLKTKPLAHAIWDPHFGQAAL
KAFTRGDTVANISYSGVYHWWYTIGIRNNVELYTGALGLLVLSAVFLLAG
WLHIQPKFKPSLSWFKNNESRLNHHLAGLFGVSSLAWTGHLVHVAIPASR
GQHVGWDNFIMTPPHPAGLQPFFTGNWSVYAQSPDSMQHVFGTSQGAGTA
ILTFLGGFHPQTQSLWLTDMAHHHLAIAVIFIVAGHMYRTNFGIGHNLKT
ILEAHRPPSGRLGKGHIGIYQTLTNSLHFQLGLALASLSVVTSLVAQHMY
AMPPYAYMAFDYVTQSALYTHHQYIAGLLIVGAFAHGAIFFIRDYDPEQN
QDNVLARMLAHKEAVISHLSWVSLFLGFHTLGLYVHNDVVVAFGNPEKQI
LIEPIFAQWIQATSGKMLYGFQVLLSSSTSNASVAAQQLWLPGWLEAVNN
ESNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKKDF
GYSFPCDGPGRGGTCDISAWDAFYLAMFWMLNTIGWVTFYWHWKHLSLWQ
GNVAQFNESSTYLMGWLRDYLWLNSSPLINGYNPYGMNSLAVWSWMFLFA
HLVWATGFMFLISWRGYWQELIETLAWAHERTPLANLIRWKDKPVALSIV
QARLVGLVHFTVGYILTYAAFVIASTAGKFS
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 chain7blz Chain B Residue 836 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7blz Red alga C.merolae Photosystem I
Resolution3.1 Å
Binding residue
(original residue number in PDB)		T18 W22 H680 R690 K692 P695
Binding residue
(residue number reindexed from 1)		T17 W21 H679 R689 K691 P694
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:7blz, PDBe:7blz, PDBj:7blz
PDBsum7blz
PubMed
UniProtQ85FY6|PSAB_CYAM1 Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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