Structure of PDB 6qqu Chain B Binding Site BS01

Receptor Information
>6qqu Chain B (length=204) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKIDVVTIFPEYLQPVLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVM
KPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRY
EGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVSL
LEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLLG
FDSP
Ligand information
Ligand IDJF8
InChIInChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)
InChIKeyALVYLOVBZSBJDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N
OpenEye OEToolkits 2.0.7c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N
FormulaC12 H9 N5
Name5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
ChEMBLCHEMBL4548872
DrugBank
ZINC
PDB chain6qqu 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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PDB6qqu Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		P83 T84 P85 G109 R110 S132 G134 Y136 L138 N139 G140 G141
Binding residue
(residue number reindexed from 1)		P72 T73 P74 G98 R99 S121 G123 Y125 L127 N128 G129 G130
Annotation score1
Binding affinityMOAD: Kd=5uM
PDBbind-CN: -logKd/Ki=5.30,Kd=5.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) P85 E112 R154
Catalytic site (residue number reindexed from 1) P74 E101 R143
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:6qqu, PDBe:6qqu, PDBj:6qqu
PDBsum6qqu
PubMed31282680
UniProtB1MDI3

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