Brand  (β version)

PDB ID: 4GEE

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Ligands
Code Name Style Show Link
0WT (1r,5s,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7h-pyrrolo[2,3-D]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine PoSSuM
GOL Glycerol PoSSuM
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Structure summary

Code : 4GEE   PDBj   RCSB PDB   PDBe
Header : Isomerase/Isomerase inhibitor
Title : Pyrrolopyrimidine inhibitors of DNA gyrase B and topoisomerase IV, part I: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Release Data : 2013-02-13
Compound :
mol_id molecule chains
1 DNA gyrase subunit B A
ec: 5.99.1.3
Source :
mol_id organism_scientific expression_system
1 Enterococcus faecalis  (taxid:226185) Escherichia coli  (taxid:469008)
strain: ATCC 700802 / V583
gene: gyrB, EF_0005
expression_system_strain: BL21(DE3)
Authors : Bensen, D.C., Chen, Z., Tari, L.W.
Keywords : ATP-binding, Nucleotide-binding, Topoisomerase, ATP-binding domain, DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, Isomerase-Isomerase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.70 Å )
Citation :

Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.

Tari, L.W.,Trzoss, M.,Bensen, D.C.  et al.
(2013)  Bioorg.Med.Chem.Lett.  23 : 1529 - 1536

PubMed: 23352267
DOI: 10.1016/j.bmcl.2012.11.032

Reaction

Chain : A
UniProt : Q839Z1 (GYRB_ENTFA)
Reaction: EC: Evidence:
Physiological Direction:
ATP-dependent breakage, passage and rejoining of double- stranded DNA. 5.6.2.2 HAMAP- Rule:MF_01898
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