Structure of PDB 6p3t Chain A Binding Site BS01

Receptor Information
>6p3t Chain A (length=396) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGS
EVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHR
RIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGG
GLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKA
APGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRAL
IGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALE
ARGYAHEVGEFSTVLEVSDGGRFALKIGDGRARCTPTDAAAEIEMDRDVL
GSLYLGAHRASTLAAANRLRTKDSQLLRRLDAAFASDVPVQTAFEF
Ligand information
Ligand IDNRS
InChIInChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
InChIKeyHSAXTPZNMSIOAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1ccc2ccccc2c1)S(=O)(=O)c3ccc4c(c3)NC(=O)C(=O)N4
CACTVS 3.385CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3
ACDLabs 12.01O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
FormulaC19 H15 N3 O4 S
NameN-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
ChEMBLCHEMBL3931964
DrugBank
ZINC
PDB chain6p3t Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6p3t Probing the Robustness of Inhibitors of Tuberculosis Aminoglycoside Resistance Enzyme Eis by Mutagenesis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F24 D26 F27 I28 A33 W36 L63 S83 F84
Binding residue
(residue number reindexed from 1)		F22 D24 F25 I26 A31 W34 L57 S77 F78
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.32,Ki=0.048uM
BindingDB: IC50=0.240nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0034069 aminoglycoside N-acetyltransferase activity
GO:0042802 identical protein binding
GO:0061733 peptide-lysine-N-acetyltransferase activity
Biological Process
GO:0030649 aminoglycoside antibiotic catabolic process
GO:0033661 effector-mediated defense to host-produced reactive oxygen species
GO:0034054 symbiont-mediated suppression of host defense-related programmed cell death
GO:0046677 response to antibiotic
GO:0051701 biological process involved in interaction with host
GO:0052032 symbiont-mediated perturbation of host inflammatory response
GO:0052040 symbiont-mediated perturbation of host programmed cell death
GO:0052167 symbiont-mediated perturbation of host innate immune response
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0043655 host extracellular space
GO:0044161 host cell cytoplasmic vesicle
GO:0097691 bacterial extracellular vesicle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6p3t, PDBe:6p3t, PDBj:6p3t
PDBsum6p3t
PubMed31433614
UniProtP9WFK7|EIS_MYCTU N-acetyltransferase Eis (Gene Name=eis)

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