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Structure of PDB 6qqy Chain A Binding Site BS01

Receptor Information >6qqy Chain A (length=216) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GSMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSV DDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQW STEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVI IEAVLRLVPGVLGNASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWR AEQSRQRTIERRPDLL

Ligand information Ligand ID JD2 InChI InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23) InChIKey OGAVRMBWGWENPE-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N OpenEye OEToolkits 2.0.7 c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N Formula C18 H14 N6 Name 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile ChEMBL CHEMBL4454013 DrugBank ZINC PDB chain 6qqy Chain A Residue 301 [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 6qqy Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Resolution 1.49 Å Binding residue (original residue number in PDB) P83 T84 P85 G109 R110 Y111 S132 I133 G134 Y136 V137 L138 N139 G140 G141 Binding residue (residue number reindexed from 1) P85 T86 P87 G111 R112 Y113 S134 I135 G136 Y138 V139 L140 N141 G142 G143 Annotation score 1 Binding affinity MOAD: Kd=0.5uM

Enzymatic activity Catalytic site (original residue number in PDB) P85 E112 R154 Catalytic site (residue number reindexed from 1) P87 E114 R156 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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