2026-10-24_00000125|ligand|30LF

2.3 A structure of the NBTI B1 with S. aureus DNA gyrase and double-nicked DNA; X-ray diffraction 2.30Å
Protein #1 692 residues (97% resolved)

MDVASLPGKLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPEHRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYANLDFAELPQSRINERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELEAILADEEVLLQLVRDELTEIRDRFGDDRRTEIQLG

MDVASLPGKLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPEHRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYANLDFAELPQSRINERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELEAILADEEVLLQLVRDELTEIRDRFGDDRRTEIQLG
DNA #2 8 bases

(DA)(DG)(DC)(DC)(DG)(DT)(DA)(DG)

AGCCGTAG
DNA #3 12 bases

(DG)(DT)(DA)(DC)(DC)(DT)(DA)(DC)(DG)(DG)(DC)(DT)

GTACCTACGGCT
Non polymer #4 A1J72

InChI=1S/C25H25F2N5O3/c26-19-10-20(27)18-9-16(32-23(34)4-2-17(19)24(18)32)12-31-7-5-14(6-8-31)28-11-15-1-3-21-25(29-15)30-22(33)13-35-21/h1-4,10,14,16,28H,5-9,11-13H2,(H,29,30,33)/t16-/m1/s1

c1cc2c(nc1CNC3CCN(CC3)C[C@H]4Cc5c(cc(c6c5N4C(=O)C=C6)F)F)NC(=O)CO2
Non polymer #5 A1J73

InChI=1S/C25H25F2N5O3/c26-19-10-20(27)18-9-16(32-23(34)4-2-17(19)24(18)32)12-31-7-5-14(6-8-31)28-11-15-1-3-21-25(29-15)30-22(33)13-35-21/h1-4,10,14,16,28H,5-9,11-13H2,(H,29,30,33)/t16-/m0/s1

c1cc2c(nc1CNC3CCN(CC3)C[C@@H]4Cc5c(cc(c6c5N4C(=O)C=C6)F)F)NC(=O)CO2
Non polymer #6 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #7 MES

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

C1COCC[NH+]1CCS(=O)(=O)[O-]
Non polymer #8 MN

InChI=1S/Mn/q+2

[Mn+2]
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Reference