Structure of PDB 6qrf Chain B Binding Site BS03

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 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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PDB6qrf Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		T84 P85 E112 S132 I133 L138 G140 G141
Binding residue
(residue number reindexed from 1)		T72 P73 E100 S120 I121 L126 G128 G129
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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