Structure of PDB 6qqq Chain A Binding Site BS01

Receptor Information
>6qqq 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 IDJDE
InChIInChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20)
InChIKeyJWEGKKOSKAIWMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3
OpenEye OEToolkits 2.0.7COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3
FormulaC17 H15 N3 O3
Name(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
ChEMBLCHEMBL4447182
DrugBank
ZINC
PDB chain6qqq 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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PDB6qqq Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P83 T84 P85 Y111 E112 S132 I133 V137 L138 G140 G141
Binding residue
(residue number reindexed from 1)		P84 T85 P86 Y112 E113 S133 I134 V138 L139 G141 G142
Annotation score1
Binding affinityMOAD: Kd=6.7uM
PDBbind-CN: -logKd/Ki=5.17,Kd=6.7uM
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:6qqq, PDBe:6qqq, PDBj:6qqq
PDBsum6qqq
PubMed31282680
UniProtB1MDI3

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