Structure of PDB 6vv3 Chain A Binding Site BS01

Receptor Information
>6vv3 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 IDRM7
InChIInChI=1S/C20H29N5OS2/c21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25/h1-13H2,(H,22,26)(H2,21,23,24)
InChIKeyZJUBDERDNUODTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)CC1
ACDLabs 12.01C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3)=O)N4CCCCC4
CACTVS 3.385Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13
FormulaC20 H29 N5 O S2
Name2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain6vv3 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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PDB6vv3 Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D26 I28 A33 W36 R37 S83 F84 E401 F402
Binding residue
(residue number reindexed from 1)		D24 I26 A31 W34 R35 S77 F78 E395 F396
Annotation score1
Binding affinityMOAD: ic50=0.3uM
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
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Cellular Component
External links
PDB RCSB:6vv3, PDBe:6vv3, PDBj:6vv3
PDBsum6vv3
PubMed32421305
UniProtP9WFK7|EIS_MYCTU N-acetyltransferase Eis (Gene Name=eis)

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