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Structure of PDB 6qrf Chain A Binding Site BS02

Receptor Information >6qrf Chain A (length=213) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVD DSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWS TEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVII EAVLRLVPGVLGSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQ SRQRTIERRPDLL

Ligand information Ligand ID JF5 InChI InChI=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) InChIKey OZQCSFKTURXPAA-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)c2c[nH]nc2 CACTVS 3.385 O=C(OCc1ccccc1)c2c[nH]nc2 Formula C11 H10 N2 O2 Name (phenylmethyl) 1~{H}-pyrazole-4-carboxylate ChEMBL CHEMBL4536428 DrugBank ZINC PDB chain 6qrf Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6qrf Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. Resolution 1.86 Å Binding residue (original residue number in PDB) P85 D135 Binding residue (residue number reindexed from 1) P86 D136 Annotation score 1 Binding affinity MOAD: 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) 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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