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Structure of PDB 6qqx Chain A Binding Site BS01

Receptor Information
>6qqx Chain A (length=212) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVD
DSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWS
TEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVII
EAVLRLVPGVLSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQS
RQRTIERRPDLL
Ligand information
Ligand IDJCE
InChIInChI=1S/C17H15N5/c18-17-10-15(20-21-17)13-5-4-12-6-8-22(16(12)9-13)11-14-3-1-2-7-19-14/h1-10H,11H2,(H3,18,20,21)
InChIKeyQCOOOKJAGFXTOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N
CACTVS 3.385Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2
FormulaC17 H15 N5
Name5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine
ChEMBLCHEMBL4572807
DrugBank
ZINC
PDB chain6qqx 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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PDB6qqx Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		P83 T84 P85 G109 R110 Y111 E112 S132 I133 G134 Y136 L138 N139 G140 G141
Binding residue
(residue number reindexed from 1)		P84 T85 P86 G110 R111 Y112 E113 S133 I134 G135 Y137 L139 N140 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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External links

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