Structure of PDB 6qou Chain A Binding Site BS01

Receptor Information
>6qou Chain A (length=211) 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
QRTIERRPDLL
Ligand information
Ligand IDJB8
InChIInChI=1S/C8H8BNO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10-12H
InChIKeyZVMHOIWRCCZGPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1ccc2cc[nH]c2c1)(O)O
CACTVS 3.385OB(O)c1ccc2cc[nH]c2c1
FormulaC8 H8 B N O2
Name1~{H}-indol-6-ylboronic acid
ChEMBLCHEMBL4071778
DrugBank
ZINCZINC000169743962
PDB chain6qou 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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PDB6qou Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		P83 T84 P85 G109 R110 V137 L138 N139 G140 G141
Binding residue
(residue number reindexed from 1)		P84 T85 P86 G110 R111 V138 L139 N140 G141 G142
Annotation score1
Binding affinityMOAD: Kd=0.26mM
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:6qou, PDBe:6qou, PDBj:6qou
PDBsum6qou
PubMed32602532
UniProtB1MDI3

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