Structure of PDB 8tow Chain b Binding Site BS08

Receptor Information
>8tow Chain b (length=506) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPWYRVHTVVLNDPGRLISVHLMHTALVAGWAGSMALYELAIFDSSDAV
LNPMWRQGMFVLPFMARLGVTSSWNGWSVTGETGLDPGFWSFEGVAAAHI
VLSGLLFLAAVWHWVFWDLELFVDPRTGESALDLPKMFGIHLFLSGLLCF
GFGAFHLTGVWGPGMWVSDPYGLTGHVQPVAPEWGPAGFNPFNPGGVVAH
HIAAGIVGIIAGLFHLTVRPPERLYKALRMGNIETVLSSSIAAVFFAAFV
VAGTMWYGNATTPIELFGPTRYQWDKGYFQEEIQRRVDSQLAEGASLSEA
WSTIPEKLAFYDYVGNSPAKGGLFRTGAMNSGDGIAQEWIGHPIFKDKEG
RELEVRRMPNFFETFPVIMTDADGVVRADIPFRRSESKFSVEQTGVTVSF
YGGALDGQTFSNPSDVKKFARKAQLGEGFDFDTETFNSDGVFRTSPRGWF
TFGHAVFALLFFFGHIWHGSRTLFRDVFAGVDPGLEEQVEFGVFAKVGDL
STRKEA
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 chain8tow Chain b Residue 608 [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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PDB8tow Mutation-induced shift of the photosystem II active site reveals insight into conserved water channels.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		S239 S240 A243 F246 F463 H466 I467 T473 L474
Binding residue
(residue number reindexed from 1)		S238 S239 A242 F245 F462 H465 I466 T472 L473
Annotation score4
Gene Ontology
Molecular Function
GO:0016168 chlorophyll binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0009523 photosystem II
GO:0009579 thylakoid
GO:0016020 membrane
GO:0030096 plasma membrane-derived thylakoid photosystem II
GO:0031676 plasma membrane-derived 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:8tow, PDBe:8tow, PDBj:8tow
PDBsum8tow
PubMed38879008
UniProtP05429|PSBB_SYNY3 Photosystem II CP47 reaction center protein (Gene Name=psbB)

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