Structure of PDB 6qqt Chain B Binding Site BS01

Receptor Information
>6qqt 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]
SMKIDVVTIFPEYLQPVRQAGLVDVAVHDLRRWTHDVSVDDSPYGGGPGM
VMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACG
RYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGV
SLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDL
LGFDSP
Ligand information
Ligand IDJCH
InChIInChI=1S/C19H18N4O/c1-24-16-6-2-13(3-7-16)12-23-9-8-14-4-5-15(10-18(14)23)17-11-19(20)22-21-17/h2-11H,12H2,1H3,(H3,20,21,22)
InChIKeyOQIZQMWQHPDPIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N
CACTVS 3.385COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)cc1
FormulaC19 H18 N4 O
Name3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
ChEMBLCHEMBL4474548
DrugBank
ZINC
PDB chain6qqt 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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PDB6qqt Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
Resolution1.673 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)		P74 T75 P76 G100 R101 Y102 E103 S123 I124 G125 Y127 L129 N130 G131 G132
Annotation score1
Binding affinityMOAD: Kd=59uM
PDBbind-CN: -logKd/Ki=4.23,Kd=59uM
Enzymatic activity
Catalytic site (original residue number in PDB) P85 E112 R154
Catalytic site (residue number reindexed from 1) P76 E103 R145
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:6qqt, PDBe:6qqt, PDBj:6qqt
PDBsum6qqt
PubMed31282680
UniProtB1MDI3

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