Structure of PDB 2uyq Chain A Binding Site BS01

Receptor Information
>2uyq Chain A (length=274) Species: 1769 (Mycobacterium leprae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGTTAVMVAAARAAETDRPDALIRDPYAKLLVTNTGAGALWEAMDAEAAA
MVEHMRSYQAVRTNFFDTYFNNAVIDGIRQFVILASGLDSRAYRLDWPTG
TTVYEIDQPKVLAYKSTTLAEHGVTPTADRREVPIDLRQDWPPALRSAGF
DPSARTAWLAEGLLMYLPATAQDGLFTEIGGLSAVGSRIAVETSPLHGDE
WREQMQLRFRRVSDALIYHDENRAVVADWLNRHGWRATAQSAPDEMRRVG
RWGDGVPMADDKDAFAEFVTAHRL
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 chain2uyq Chain A Residue 1311 [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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PDB2uyq The Crystal Structure of M. Leprae Ml2640C Defines a Large Family of Putative S-Adenosylmethionine- Dependent Methyltransferases in Mycobacteria.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A110 D132 D161 L162 R163
Binding residue
(residue number reindexed from 1)		A85 D107 D136 L137 R138
Annotation score4
Binding affinityMOAD: Kd=2.1uM
PDBbind-CN: -logKd/Ki=5.68,Kd=2.1uM
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2uyq, PDBe:2uyq, PDBj:2uyq
PDBsum2uyq
PubMed17660248
UniProtQ9CCZ4|Y2640_MYCLE Putative S-adenosyl-L-methionine-dependent methyltransferase ML2640 (Gene Name=ML2640)

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