Structure of PDB 5ebv Chain A Binding Site BS02

Receptor Information
>5ebv 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 ID5LR
InChIInChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)
InChIKeyMAOQHBNJMHYTOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl
FormulaC22 H24 Cl N3 O2 S
Name5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
ChEMBL
DrugBank
ZINCZINC000015672061
PDB chain5ebv Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ebv Potent Inhibitors of Acetyltransferase Eis Overcome Kanamycin Resistance in Mycobacterium tuberculosis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F24 D26 A33 W36 R37 F84 V85 H119 E401 F402
Binding residue
(residue number reindexed from 1)		F22 D24 A31 W34 R35 F78 V79 H113 E395 F396
Annotation score1
Binding affinityMOAD: ic50=0.238uM
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:5ebv, PDBe:5ebv, PDBj:5ebv
PDBsum5ebv
PubMed27010218
UniProtP9WFK7|EIS_MYCTU N-acetyltransferase Eis (Gene Name=eis)

[Back to BioLiP]