Structure of PDB 6vv2 Chain A Binding Site BS01

Receptor Information
>6vv2 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 IDRMG
InChIInChI=1S/C19H28N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1-13H2,(H2,20,21,22)
InChIKeyVTSCBVXWAWVRQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CCCCN1CCCSc2nc(N)c3c(n2)sc4c3CCCCC4
OpenEye OEToolkits 2.0.7C1CCc2c(sc3c2c(nc(n3)SCCCN4CCCCC4)N)CC1
CACTVS 3.385Nc1nc(SCCCN2CCCCC2)nc3sc4CCCCCc4c13
FormulaC19 H28 N4 S2
Name2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain6vv2 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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PDB6vv2 Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		A33 W36 S83 F84 H119 E401 F402
Binding residue
(residue number reindexed from 1)		A31 W34 S77 F78 H113 E395 F396
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6vv2, PDBe:6vv2, PDBj:6vv2
PDBsum6vv2
PubMed32421305
UniProtP9WFK7|EIS_MYCTU N-acetyltransferase Eis (Gene Name=eis)

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