Structure of PDB 3eni Chain A Binding Site BS03

Receptor Information
>3eni Chain A (length=357) Species: 1097 (Chlorobaculum tepidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTTAHSDYEIVLEGGSSWGKVKARAKVNAPPASPLLPADCDVKLNVKPLD
PAKGFVRISAVFESIVDSTKNKLTIEADIANETKERRISVGEGMVSVGDF
SHTFSFEGSVVNLFYYRSDAVRRNVPNPIYMQGRQFHDILMKVPLDNNDL
IDTWEGTVKAIGSTGAFNDWIRDFWFIGPAFTALNEGGQRISRIEVNGLN
TESGPKGPVGVSRWRFSHGGSGMVDSISRWAELFPSDKLNRPAQVEAGFR
SDSQGIEVKVDGEFPGVSVDAGGGLRRILNHPLIPLVHHGMVGKFNNFNV
DAQLKVVLPKGYKIRYAAPQYRSQNLEEYRWSGGAYARWVEHVCKGGVGQ
FEILYAQ
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 A Residue 371 [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)		F108 H110 F112 V151 D157 L158 T161 W162 T165 F182
Binding residue
(residue number reindexed from 1)		F100 H102 F104 V143 D149 L150 T153 W154 T157 F174
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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