Structure of PDB 3eni Chain C Binding Site BS07

Receptor Information
>3eni Chain C (length=356) Species: 1097 (Chlorobaculum tepidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTTAHSDYEIVLEGSSSWGKVKARAKVNAPPASPLLPADCDVKLNVKPLD
PAKGFVRISAVFESIVDSTKNKLTIEADIANETKERRISVGEGMVSVGDF
SHTFSFEGSVVNLFYYRSDAVRRNVPNPIYMQGRQFHDILMKVPLDNNDL
IDTWEGTVKAIGSTGAFNDWIRDFWFIGPAFTALNEGGQRISRIEVNGLN
TESGKGPVGVSRWRFSHGGSGMVDSISRWAELFPSDKLNRPAQVEAGFRS
DSQGIEVKVDGEFPGVSVDAGGGLRRILNHPLIPLVHHGMVGKFNNFNVD
AQLKVVLPKGYKIRYAAPQYRSQNLEEYRWSGGAYARWVEHVCKGGVGQF
EILYAQ
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 chain3eni Chain C Residue 373 [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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PDB3eni The structural basis for the difference in absorbance spectra for the FMO antenna protein from various green sulfur bacteria.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y15 P39 A40 F257 I264 H297 V300 F306 C352
Binding residue
(residue number reindexed from 1)		Y8 P31 A32 F248 I255 H288 V291 F297 C343
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:3eni, PDBe:3eni, PDBj:3eni
PDBsum3eni
PubMed19437128
UniProtQ46393|BCPA_CHLTE Bacteriochlorophyll a protein (Gene Name=fmoA)

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