Structure of PDB 6qr7 Chain B Binding Site BS01

Receptor Information
>6qr7 Chain B (length=201) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKIDVVTIFPEYLQPGLVDVAVHDLRRWTHDVSVDDSPYGGGPGMVMKP
TVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEG
IDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVSLLE
GPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLLGFD
S
Ligand information
Ligand IDJEK
InChIInChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)
InChIKeyOKTJXLZKXVWLTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5
FormulaC25 H26 N6
Name5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
ChEMBLCHEMBL4453792
DrugBank
ZINC
PDB chain6qr7 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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PDB6qr7 Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		P83 T84 P85 G109 R110 Y111 E112 S132 I133 G134 Y136 V137 L138 N139 G140 G141
Binding residue
(residue number reindexed from 1)		P70 T71 P72 G96 R97 Y98 E99 S119 I120 G121 Y123 V124 L125 N126 G127 G128
Annotation score1
Binding affinityMOAD: Kd=70nM
PDBbind-CN: -logKd/Ki=7.15,Kd=70nM
Enzymatic activity
Catalytic site (original residue number in PDB) P85 E112 R154
Catalytic site (residue number reindexed from 1) P72 E99 R141
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:6qr7, PDBe:6qr7, PDBj:6qr7
PDBsum6qr7
PubMed31282680
UniProtB1MDI3

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