Structure of PDB 8jw0 Chain a Binding Site BS18

Receptor Information
>8jw0 Chain a (length=645) Species: 2961 (Amphidinium carterae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFSKAAFGSATGLVAKAASQTTTAIWNLHADAHDFSNSSYLSKQVFAANL
AHIGVVFIWLSGMHFHGAYFSNYLDWLQDPSIAPTAQQVSNIANQSVLNP
IRVTSGFFNLWLAEGITSTYQLKVIAAFGLIASALCFLGSYFHMHSSTSF
TRVLNTKLTSLSTHHLVGLLGLGSLAWAGHLIHISLPVNILLNAGVAVPS
PHSLLSSKAVATIVEQLSFSALTSSDGYVWQPLVYSAMHHFALALVLIVG
SIFLSTASNPLMSFTVGSSWHLVLGVQLFVTGTASVLYAQMSNAYPVYPY
LLTDHPTVVSLFVHHMWIGGFFLVGAFAHLSIGLVRDTLPQSFSVVLTQR
DIILGHLTWVVAFLGVHSFGLYVHNDTMQALGRPDDMFSDNAISLLPVFA
RWSTLTLNSTGSAVSVLGVELSTADFMVTHIHAFTIHTTVLILVKGFLYA
RSSRLVNDKYKLDFRYPCDGPGRGGTCQISPWDHVFLGLFWMYNSISVVI
FHFFWEYQSNLASIKASAGGSIRALASDFELNSINTNGWLRNFLWSGAAQ
VIQSYGSPLAAYGLTFLASHFVWALSLMFLFSGRGYWQELIESVLWAHHK
LYVVPHIQPRALSITSGRAVGLTHYLLGGIGTTWSFFLARIVATA
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 chain8jw0 Chain a Residue 818 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jw0 Structures and organizations of PSI-AcpPCI supercomplexes from red tidal and coral symbiotic photosynthetic dinoflagellates.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y238 H242 A245 M294 Y298
Binding residue
(residue number reindexed from 1)		Y235 H239 A242 M291 Y295
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:8jw0, PDBe:8jw0, PDBj:8jw0
PDBsum8jw0
PubMed38319970
UniProtP58309|PSAA_AMPCA Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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