Structure of PDB 8apw Chain A Binding Site BS01

Receptor Information
>8apw Chain A (length=250) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRD
FTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQ
GRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTG
GELPAMTLIDAVARFIPGVLGEEDSFADGLLDCPHYTRPEVLEGLTVPPV
LMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHN
Ligand information
Ligand IDNL1
InChIInChI=1S/C15H19N5O2/c16-14(22)11-7-10-3-6-20(15(10)18-8-11)9-13(21)19-12-1-4-17-5-2-12/h3,6-8,12,17H,1-2,4-5,9H2,(H2,16,22)(H,19,21)
InChIKeyHSAVAVFDIYQNAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cnc2n(CC(=O)NC3CCNCC3)ccc2c1
OpenEye OEToolkits 2.0.7c1cn(c2c1cc(cn2)C(=O)N)CC(=O)NC3CCNCC3
FormulaC15 H19 N5 O2
Name1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide
ChEMBLCHEMBL5266578
DrugBank
ZINC
PDB chain8apw Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8apw Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L87 S88 P89 E116 S132 I133 Y136 L138 G140 G141 P144
Binding residue
(residue number reindexed from 1)		L97 S98 P99 E126 S142 I143 Y146 L148 G150 G151 P154
Annotation score1
Enzymatic activity
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:8apw, PDBe:8apw, PDBj:8apw
PDBsum8apw
PubMed37187252
UniProtA5UG04|TRMD_HAEIG tRNA (guanine-N(1)-)-methyltransferase (Gene Name=trmD)

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