Structure of PDB 6qoi Chain B Binding Site BS01

Receptor Information
>6qoi Chain B (length=215) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVD
DSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWS
TEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVII
EAVLRLVPGVSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSR
QRTIERRPDLLGFDS
Ligand information
Ligand IDABV
InChIInChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
InChIKeyUHGULLIUJBCTEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(s2)N
CACTVS 3.370Nc1sc2ccccc2n1
ACDLabs 12.01n1c2ccccc2sc1N
FormulaC7 H6 N2 S
Name1,3-benzothiazol-2-amine;
2-Aminobenzothiazole
ChEMBLCHEMBL329785
DrugBank
ZINCZINC000006476824
PDB chain6qoi Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qoi Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		P83 P85 Y136 L138 G140 G141
Binding residue
(residue number reindexed from 1)		P84 P86 Y137 L139 G141 G142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P85 E112 R154
Catalytic site (residue number reindexed from 1) P86 E113 R155
Enzyme Commision number 2.1.1.228: tRNA (guanine(37)-N(1))-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0052906 tRNA (guanine(37)-N1)-methyltransferase activity
Biological Process
GO:0002939 tRNA N1-guanine methylation
GO:0006400 tRNA modification
GO:0008033 tRNA processing
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qoi, PDBe:6qoi, PDBj:6qoi
PDBsum6qoi
PubMed32602532
UniProtB1MDI3

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