Structure of PDB 1x1a Chain A Binding Site BS01

Receptor Information
>1x1a Chain A (length=337) Species: 194439 (Chlorobaculum tepidum TLS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNNDLLNYYHRANELVFKGLIEFSCMKAAIELDLFSHMAEGPKDLATLAA
DTGSVPPRLEMLLETLRQMRVINLEDGKWSLTEFADYMFSPTPKEPNLHQ
TPVAKAMAFLADDFYMGLSQAVRGQKNFKGQVPYPPVTREDNLYFEEIHR
SNAKFAIQLLLEEAKLDGVKKMIDVGGGIGDISAAMLKHFPELDSTILNL
PGAIDLVNENAAEKGVADRMRGIAVDIYKESYPEADAVLFCRILYSANEQ
LSTIMCKKAFDAMRSGGRLLILDMVIDDPENPNFDYLSHYILGAGMPFSV
LGFKEQARYKEILESLGYKDVTMVRKYDHLLVQAVKP
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain1x1a Chain A Residue 4264 [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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PDB1x1a Crystal Structures of BchU, a Methyltransferase Involved in Bacteriochlorophyll c Biosynthesis, and its Complex with S-adenosylhomocysteine: Implications for Reaction Mechanism.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E147 H150 G177 N200 L201 D227 I228 C242 R243
Binding residue
(residue number reindexed from 1)		E146 H149 G176 N199 L200 D226 I227 C241 R242
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.333: bacteriochlorophyllide d C-20 methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0030494 bacteriochlorophyll biosynthetic process
GO:0032259 methylation
GO:0036069 light-dependent bacteriochlorophyll biosynthetic process
GO:0036070 light-independent bacteriochlorophyll biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1x1a, PDBe:1x1a, PDBj:1x1a
PDBsum1x1a
PubMed16797589
UniProtQ8KGE0|BCHU_CHLTE Bacteriochlorophyllide d C-20 methyltransferase (Gene Name=bchU)

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