Structure of PDB 6mez Chain A Binding Site BS06

Receptor Information
>6mez Chain A (length=358) Species: 1102 (Prosthecochloris aestuarii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTAHSDYEIILEGGSSSWGQVKGRAKVNVPAAIPLLPTDCNIRIDAKPLD
AQKGVVRFTTKIESVVDSVKNTLNVEVDIANETKDRRIAVGEGSLSVGDF
SHSFSFEGSVVNMYYYRSDAVRRNIPNPIYMQGRQFHDILMKVPLDNNDL
VDTWEGFQQSISGGGANFGDWIREFWFIGPAFAAINEGGQRISPIVVNSS
NVEGGEKGPVGVTRWKFSHAGSGVVDSISRWTELFPVEQLNKPASIEGGF
RSDSQGIEVKVDGNLPGVSRDAGGGLRRILNHPLIPLVHHGMVGKFNDFT
VDTQLKIVLPKGYKIRYAAPQFRSQNLEEYRWSGGAYARWVEHVCKGGTG
QFEVLYAQ
Ligand information
Ligand IDBCL
InChIInChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1
InChIKeyDSJXIQQMORJERS-AGGZHOMASA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=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(=O)C)C
CACTVS 3.385[Mg++].CC[CH]1[CH](C)C2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c(C)c3C(C)=O
CACTVS 3.385[Mg++].CC[C@@H]1[C@@H](C)C2=Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C(=O)OC)C)c(C)c3C(C)=O
OpenEye OEToolkits 2.0.7CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=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(=O)C)C
FormulaC55 H74 Mg N4 O6
NameBACTERIOCHLOROPHYLL A
ChEMBL
DrugBankDB01853
ZINC
PDB chain6mez Chain A Residue 406 [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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PDB6mez Neutron and X-ray analysis of the Fenna-Matthews-Olson photosynthetic antenna complex from Prosthecochloris aestuarii.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		I52 R95 I96 A97 V118 Q143 H145 W184 F225 H227 S235 W239 S253
Binding residue
(residue number reindexed from 1)		I44 R87 I88 A89 V110 Q135 H137 W176 F217 H219 S227 W231 S245
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042314 bacteriochlorophyll binding
GO:0046872 metal ion binding
Biological Process
GO:0015979 photosynthesis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mez, PDBe:6mez, PDBj:6mez
PDBsum6mez
PubMed30839291
UniProtP11741|BCPA_PROAE Bacteriochlorophyll a protein

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