Structure of PDB 5x7f Chain A Binding Site BS01

Receptor Information
>5x7f Chain A (length=198) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESLWAHAEGSISEDVILAGARERATDIGAGAVTPAVGALLCLLAKLSGGK
AVAEVGTGAGVSGLWLLSGMRDDGVLTTIDIEPEHLRLARQAFAEAGIGP
SRTRLISGRAQEVLTRLADASYDLVFIDADPIDQPDYVAEGVRLLRSGGV
IVVHRAALGARDAEVIAVREAARLIAEDERLTPALVPLGDGVLAAVRD
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 chain5x7f 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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PDB5x7f Structure of a O-methyltransferase from Mycobacterium tuberculosis at 2.0 resolution
Resolution1.997 Å
Binding residue
(original residue number in PDB)		G40 A41 V42 G66 T67 G68 V71 S72 D90 I91 H95 A120 D138 A139 Y147
Binding residue
(residue number reindexed from 1)		G30 A31 V32 G56 T57 G58 V61 S62 D80 I81 H85 A110 D128 A129 Y137
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0032259 methylation
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5x7f, PDBe:5x7f, PDBj:5x7f
PDBsum5x7f
PubMed
UniProtP9WJZ7|Y1220_MYCTU Probable O-methyltransferase Rv1220c (Gene Name=Rv1220c)

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