Structure of PDB 6qqv Chain A Binding Site BS01

Receptor Information
>6qqv Chain A (length=215) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVD
DSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWS
TEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVII
EAVLRLVPGVLGNASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRA
EQSRQRTIERRPDLL
Ligand information
Ligand IDJEW
InChIInChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)
InChIKeyBIAUTOGYZPQBHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N
FormulaC19 H15 N5
Name2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
ChEMBLCHEMBL4531919
DrugBank
ZINC
PDB chain6qqv Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qqv Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.712 Å
Binding residue
(original residue number in PDB)		P83 T84 P85 G109 R110 Y111 E112 I133 G134 Y136 L138 N139 G140 G141
Binding residue
(residue number reindexed from 1)		P84 T85 P86 G110 R111 Y112 E113 I134 G135 Y137 L139 N140 G141 G142
Annotation score1
Binding affinityMOAD: Kd=12uM
PDBbind-CN: -logKd/Ki=4.92,Kd=12uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qqv, PDBe:6qqv, PDBj:6qqv
PDBsum6qqv
PubMed31282680
UniProtB1MDI3

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