Structure of PDB 6qre Chain B Binding Site BS01

Receptor Information
>6qre Chain B (length=214) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKIDVVTIFPEYLQPVRGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPY
GGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDH
LVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVL
RLVPGVMASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQR
TIERRPDLLGFDSP
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 301 [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)		P83 T84 P85 S132 I133 G134 L138 G140 G141
Binding residue
(residue number reindexed from 1)		P80 T81 P82 S129 I130 G131 L135 G137 G138
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) P82 E109 R151
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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