Structure of PDB 6qre Chain A Binding Site BS02

Receptor Information
>6qre 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 IDJCQ
InChIInChI=1S/C12H12N2O3/c1-16-11-4-2-3-9(5-11)8-17-12(15)10-6-13-14-7-10/h2-7H,8H2,1H3,(H,13,14)
InChIKeyFPKSPQNXHHFSNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)COC(=O)c2c[nH]nc2
CACTVS 3.385COc1cccc(COC(=O)c2c[nH]nc2)c1
FormulaC12 H12 N2 O3
Name(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
ChEMBLCHEMBL4583556
DrugBank
ZINC
PDB chain6qre Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qre Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		P85 A86 Y111 D135 Y136 V137
Binding residue
(residue number reindexed from 1)		P86 A87 Y112 D136 Y137 V138
Annotation score1
Binding affinityMOAD: Kd=14uM
PDBbind-CN: -logKd/Ki=4.85,Kd=14uM
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:6qre, PDBe:6qre, PDBj:6qre
PDBsum6qre
PubMed31282680
UniProtB1MDI3

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