Structure of PDB 6x6i Chain AAA Binding Site BS01

Receptor Information
>6x6i Chain AAA (length=391) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDSE
VVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRR
IADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGS
SVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGD
RESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDS
MERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYA
HEVGEFSTVLEVSDGGRFALKIGDGRARCTPTDAAAEIEMDRDVLGSLYL
GAHRASTLAAANRLRTKDSQLLRRLDAAFASDVPVQTAFEF
Ligand information
Ligand IDUSG
InChIInChI=1S/C22H25F2NO2/c23-19-7-3-17(4-8-19)16-22(27)11-14-25(15-12-22)13-1-2-21(26)18-5-9-20(24)10-6-18/h3-10,27H,1-2,11-16H2
InChIKeyIYFJRQNDVZAPSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F)cc3
ACDLabs 12.01C2CN(CCCC(c1ccc(cc1)F)=O)CCC2(Cc3ccc(cc3)F)O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O)F
FormulaC22 H25 F2 N O2
Name4-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
ChEMBL
DrugBank
ZINC
PDB chain6x6i Chain AAA Residue 501 [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]
PDB6x6i Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Resolution1.904 Å
Binding residue
(original residue number in PDB)		I28 W36 R37 L63 F84 E401 F402
Binding residue
(residue number reindexed from 1)		I26 W34 R35 L56 F77 E390 F391
Annotation score1
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:6x6i, PDBe:6x6i, PDBj:6x6i
PDBsum6x6i
PubMed
UniProtP9WFK7|EIS_MYCTU N-acetyltransferase Eis (Gene Name=eis)

[Back to BioLiP]