Structure of PDB 6qr1 Chain B Binding Site BS01

Receptor Information
>6qr1 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]
SMKIDVVTIFPEYLQPVRGLVDVAVHDLRRWTSVDDSPYGGGPGMVMKPT
VWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGI
DQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVSLLEG
PSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLLGFDS
P
Ligand information
Ligand IDJFT
InChIInChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)
InChIKeyAJLPROLDTQRMOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl
CACTVS 3.385Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N
FormulaC18 H13 Cl N6
Name3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
ChEMBLCHEMBL4434680
DrugBank
ZINC
PDB chain6qr1 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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PDB6qr1 Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		P83 T84 P85 G109 R110 Y111 E112 S132 I133 G134 Y136 V137 L138 N139 G140 A144
Binding residue
(residue number reindexed from 1)		P69 T70 P71 G95 R96 Y97 E98 S118 I119 G120 Y122 V123 L124 N125 G126 A130
Annotation score1
Binding affinityMOAD: Kd=8.5uM
PDBbind-CN: -logKd/Ki=5.07,Kd=8.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) P85 E112 R154
Catalytic site (residue number reindexed from 1) P71 E98 R140
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:6qr1, PDBe:6qr1, PDBj:6qr1
PDBsum6qr1
PubMed31282680
UniProtB1MDI3

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