Structure of PDB 1i9g Chain A Binding Site BS01

Receptor Information
>1i9g Chain A (length=264) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGPFSIGERVQLTDAKGRRYTMSLTPGAEFHTHRGSIAHDAVIGLEQGSV
VKSSNGALFLVLRPLLVDYVMSMPRGPQVIYPKDAAQIVHEGDIFPGARV
LEAGAGSGALTLSLLRAVGPAGQVISYEQRADHAEHARRNVSGCYGQPPD
NWRLVVSDLADSELPDGSVDRAVLDMLAPWEVLDAVSRLLVAGGVLMVYV
ATVTQLSRIVEALRAKQCWTEPRAWETLQRGWNVVGLAVRPQHSMRGHTA
FLVATRRLAPGAVA
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 chain1i9g Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i9g Crystal structure of Rv2118c: an AdoMet-dependent methyltransferase from Mycobacterium tuberculosis H37Rv.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		I83 G107 G109 S110 A112 E131 Q132 H136 D161 L162 D178 M179
Binding residue
(residue number reindexed from 1)		I80 G104 G106 S107 A109 E128 Q129 H133 D158 L159 D175 M176
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.220: tRNA (adenine(58)-N(1))-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0160107 tRNA (adenine(58)-N1)-methyltransferase activity
Biological Process
GO:0008033 tRNA processing
GO:0030488 tRNA methylation
GO:0032259 methylation
Cellular Component
GO:0005886 plasma membrane
GO:0031515 tRNA (m1A) methyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1i9g, PDBe:1i9g, PDBj:1i9g
PDBsum1i9g
PubMed11554794
UniProtP9WFZ1|TRMI_MYCTU tRNA (adenine(58)-N(1))-methyltransferase TrmI (Gene Name=trmI)

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