Structure of PDB 6qrf Chain B Binding Site BS01

Receptor Information
>6qrf 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]
SMKIDVVTIFPEYLQPVDAGLVDVAVHDLRRWTKSVDDSPYGGGPGMVMK
PTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYE
GIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVASL
LEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLLG
FDSP
Ligand information
Ligand IDJF5
InChIInChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
InChIKeyOZQCSFKTURXPAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)c2c[nH]nc2
CACTVS 3.385O=C(OCc1ccccc1)c2c[nH]nc2
FormulaC11 H10 N2 O2
Name(phenylmethyl) 1~{H}-pyrazole-4-carboxylate
ChEMBLCHEMBL4536428
DrugBank
ZINC
PDB chain6qrf Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qrf Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		A176 E180
Binding residue
(residue number reindexed from 1)		A148 E152
Annotation score1
Binding affinityMOAD: Kd=33uM
PDBbind-CN: -logKd/Ki=4.48,Kd=33uM
Enzymatic activity
Catalytic site (original residue number in PDB) P85 E112 R154
Catalytic site (residue number reindexed from 1) P73 E100 R142
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:6qrf, PDBe:6qrf, PDBj:6qrf
PDBsum6qrf
PubMed31282680
UniProtB1MDI3

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