Structure of PDB 6qox Chain B Binding Site BS01

Receptor Information
>6qox Chain B (length=213) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKIDVVTIFPEYLQPVRLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDS
PYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTE
DHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEA
VLRLVPGVSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQR
TIERRPDLLGFDS
Ligand information
Ligand IDJA5
InChIInChI=1S/C9H9NO3S/c1-13-9(12)7-3-5-2-6(4-11)14-8(5)10-7/h2-3,10-11H,4H2,1H3
InChIKeyFJDCCIDVLHNLOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1[nH]c2sc(CO)cc2c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2cc(sc2[nH]1)CO
FormulaC9 H9 N O3 S
Namemethyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain6qox 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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PDB6qox Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		P85 G109 S132 I133 G134 L138 G140
Binding residue
(residue number reindexed from 1)		P84 G108 S131 I132 G133 L137 G139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P85 E112 R154
Catalytic site (residue number reindexed from 1) P84 E111 R153
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:6qox, PDBe:6qox, PDBj:6qox
PDBsum6qox
PubMed32602532
UniProtB1MDI3

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