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Structure of PDB 6qra Chain B Binding Site BS01

Receptor Information >6qra Chain B (length=206) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SMKIDVVTIFPEYLQPVGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMV MKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGR YEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVA SLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDL LGFDSP

Ligand information Ligand ID JDK InChI InChI=1S/C24H27N5/c25-24-15-22(26-27-24)21-9-8-20-10-13-29(23(20)14-21)17-19-6-4-18(5-7-19)16-28-11-2-1-3-12-28/h4-10,13-15H,1-3,11-12,16-17H2,(H3,25,26,27) InChIKey VDYQWEHGAZCAGH-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2 OpenEye OEToolkits 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5 Formula C24 H27 N5 Name 3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine ChEMBL CHEMBL4459768 DrugBank ZINC PDB chain 6qra Chain B 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 6qra Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. Resolution 1.71 Å Binding residue (original residue number in PDB) P83 T84 P85 G109 R110 Y111 E112 S132 I133 G134 Y136 L138 N139 G140 G141 Binding residue (residue number reindexed from 1) P73 T74 P75 G99 R100 Y101 E102 S122 I123 G124 Y126 L128 N129 G130 G131 Annotation score 1 Binding affinity MOAD: Kd=710nM PDBbind-CN: -logKd/Ki=6.15,Kd=710nM

Enzymatic activity Catalytic site (original residue number in PDB) P85 E112 R154 Catalytic site (residue number reindexed from 1) P75 E102 R144 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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