Structure of PDB 6vus Chain A Binding Site BS01

Receptor Information
>6vus 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 IDRNV
InChIInChI=1S/C18H27N5OS2/c1-3-23(4-2)10-9-20-14(24)11-25-18-21-16(19)15-12-7-5-6-8-13(12)26-17(15)22-18/h3-11H2,1-2H3,(H,20,24)(H2,19,21,22)
InChIKeyIQQWKKVZCVYLKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCCc3sc2n1
OpenEye OEToolkits 2.0.7CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCCC3)N
ACDLabs 12.01C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCC3)=O)N(CC)CC
FormulaC18 H27 N5 O S2
Name2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain6vus Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vus Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		F24 A33 W36 F84 E401 F402
Binding residue
(residue number reindexed from 1)		F22 A31 W34 F78 E395 F396
Annotation score1
Binding affinityMOAD: ic50=0.25uM
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6vus, PDBe:6vus, PDBj:6vus
PDBsum6vus
PubMed32421305
UniProtP9WFK7|EIS_MYCTU N-acetyltransferase Eis (Gene Name=eis)

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