Structure of PDB 3bsd Chain A Binding Site BS03

Receptor Information
>3bsd Chain A (length=359) Species: 1097 (Chlorobaculum tepidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVTTAHSDYEIVLEGGSSSWGKVKARAKVNAPPASPLLPADCDVKLNVKP
LDPAKGFVRISAVFESIVDSTKNKLTIEADIANETKERRISVGEGMVSVG
DFSHTFSFEGSVVNLFYYRSDAVRRNVPNPIYMQGRQFHDILMKVPLDNN
DLIDTWEGTVKAIGSTGAFNDWIRDFWFIGPAFTALNEGGQRISRIEVNG
LNTESGPKGPVGVSRWRFSHGGSGMVDSISRWAELFPSDKLNRPAQVEAG
FRSDSQGIEVKVDGEFPGVSVDAGGGLRRILNHPLIPLVHHGMVGKFNNF
NVDAQLKVVLPKGYKIRYAAPQYRSQNLEEYRWSGGAYARWVEHVCKGGV
GQFEILYAQ
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 chain3bsd Chain A Residue 369 [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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PDB3bsd Evolution of photosystem I - from symmetry through pseudo-symmetry to asymmetry.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y16 P40 A41 F258 S260 I265 H298 V301 F307
Binding residue
(residue number reindexed from 1)		Y9 P33 A34 F251 S253 I258 H291 V294 F300
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:3bsd, PDBe:3bsd, PDBj:3bsd
PDBsum3bsd
PubMed15111109
UniProtQ46393|BCPA_CHLTE Bacteriochlorophyll a protein (Gene Name=fmoA)

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