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1ZYS
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BU of 1zys by Molmil
Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor
Descriptor: N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE, SULFATE ION, Serine/threonine-protein kinase Chk1, ...
Authors:Stavenger, R.A, Zhao, B, Zhou, B.-B.S, Brown, M.J, Lee, D, Holt, D.A.
Deposit date:2005-06-10
Release date:2006-06-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Pyrrolo[2,3-b]pyridines Inhibit the Checkpoint Kinase Chk1
To be Published
5NPK
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BU of 5npk by Molmil
1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA
Descriptor: CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit A, ...
Authors:Bax, B.D, Chan, P.F, Stavenger, R.A.
Deposit date:2017-04-17
Release date:2017-07-12
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5NPP
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BU of 5npp by Molmil
2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA
Descriptor: (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DIMETHYL SULFOXIDE, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ...
Authors:Bax, B.D, Chan, P.F, Stavenger, R.A.
Deposit date:2017-04-18
Release date:2017-07-12
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
6FQM
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BU of 6fqm by Molmil
3.06A COMPLEX OF S.AUREUS GYRASE with imidazopyrazinone T1 AND DNA
Descriptor: 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one, DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D, Germe, T, Basque, E, Maxwell, A.
Deposit date:2018-02-14
Release date:2018-04-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Nucleic Acids Res., 46, 2018
6FQS
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BU of 6fqs by Molmil
3.11A complex of S.Aureus gyrase with imidazopyrazinone T3 and DNA
Descriptor: 5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one, DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*TP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D, Germe, T, Basque, E, Maxwell, A.
Deposit date:2018-02-14
Release date:2018-04-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Nucleic Acids Res., 46, 2018
5O77
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BU of 5o77 by Molmil
Klebsiella pneumoniae OmpK35
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, OmpK35
Authors:van den berg, B, Pathania, M, Zahn, M.
Deposit date:2017-06-08
Release date:2018-06-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Getting Drugs into Gram-Negative Bacteria: Rational Rules for Permeation through General Porins.
Acs Infect Dis., 4, 2018
5O79
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BU of 5o79 by Molmil
Klebsiella pneumoniae OmpK36
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, OmpK36
Authors:van den berg, B, Pathania, M.
Deposit date:2017-06-08
Release date:2018-06-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Getting Drugs into Gram-Negative Bacteria: Rational Rules for Permeation through General Porins.
Acs Infect Dis., 4, 2018
6SZG
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BU of 6szg by Molmil
Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GR839 and GSK513
Descriptor: (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone, 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid, CALCIUM ION, ...
Authors:Thorpe, J.H.
Deposit date:2019-10-02
Release date:2020-01-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 76, 2020
6SZH
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BU of 6szh by Molmil
Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GW197
Descriptor: 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile, CALCIUM ION, Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)
Authors:Thorpe, J.H.
Deposit date:2019-10-02
Release date:2020-01-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 76, 2020
6ENE
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BU of 6ene by Molmil
OmpF orthologue from Enterobacter cloacae (OmpE35)
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Outer membrane protein (Porin), SULFATE ION, ...
Authors:van den Berg, B, Abellon-Ruiz, J, Basle, A.
Deposit date:2017-10-04
Release date:2018-10-31
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Getting Drugs into Gram-Negative Bacteria: Rational Rules for Permeation through General Porins.
Acs Infect Dis., 4, 2018
6FQV
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BU of 6fqv by Molmil
2.60A BINARY COMPLEX OF S.AUREUS GYRASE with UNCLEAVED DNA
Descriptor: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, DNA gyrase subunit B,DNA gyrase subunit B, ...
Authors:Bax, B.D, Germe, T, Basque, E, Maxwell, A.
Deposit date:2018-02-14
Release date:2018-04-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Nucleic Acids Res., 46, 2018
6QX2
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BU of 6qx2 by Molmil
3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA
Descriptor: (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D.
Deposit date:2019-03-06
Release date:2019-04-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-guided design of antibacterials that allosterically inhibit DNA gyrase.
Bioorg.Med.Chem.Lett., 29, 2019
6QX1
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BU of 6qx1 by Molmil
2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA.
Descriptor: (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ...
Authors:Bax, B.D.
Deposit date:2019-03-06
Release date:2019-04-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-guided design of antibacterials that allosterically inhibit DNA gyrase.
Bioorg.Med.Chem.Lett., 29, 2019
5KH5
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BU of 5kh5 by Molmil
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) IN COMPLEX WITH ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Descriptor: Isoprenyl transferase, ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Authors:Concha, N.O.
Deposit date:2016-06-14
Release date:2016-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.
J.Med.Chem., 59, 2016
5KH4
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BU of 5kh4 by Molmil
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) with FARNESYL DIPHOSPHATE
Descriptor: FARNESYL DIPHOSPHATE, Isoprenyl transferase
Authors:Concha, N.O.
Deposit date:2016-06-14
Release date:2016-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.
J.Med.Chem., 59, 2016
5KH2
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BU of 5kh2 by Molmil
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS)
Descriptor: Isoprenyl transferase
Authors:Concha, N.O.
Deposit date:2016-06-14
Release date:2016-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.
J.Med.Chem., 59, 2016
5CDM
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BU of 5cdm by Molmil
2.5A structure of QPT-1 with S.aureus DNA gyrase and DNA
Descriptor: (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione, DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D, Srikannathasan, V, Chan, P.F.
Deposit date:2015-07-04
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015
5CDN
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BU of 5cdn by Molmil
2.8A structure of etoposide with S.aureus DNA gyrase and DNA
Descriptor: (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside, DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3'), DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3'), ...
Authors:Bax, B.D, Srikannathasan, V, Chan, P.F.
Deposit date:2015-07-04
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015
5CDQ
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BU of 5cdq by Molmil
2.95A structure of Moxifloxacin with S.aureus DNA gyrase and DNA
Descriptor: 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D, Srikannathasan, V, Chan, P.F.
Deposit date:2015-07-04
Release date:2015-12-16
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015
5CDO
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BU of 5cdo by Molmil
3.15A structure of QPT-1 with S.aureus DNA gyrase and DNA
Descriptor: (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one, (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione, (2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione, ...
Authors:Bax, B.D, Srikannathasan, V, Chan, P.F.
Deposit date:2015-07-04
Release date:2015-12-16
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015
5CDR
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BU of 5cdr by Molmil
2.65 structure of S.aureus DNA gyrase and artificially nicked DNA
Descriptor: DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*)-3'), DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA (5'-D(*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ...
Authors:Bax, B.D, Srikannathasan, V, Chan, P.F.
Deposit date:2015-07-04
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015
5CDP
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BU of 5cdp by Molmil
2.45A structure of etoposide with S.aureus DNA gyrase and DNA
Descriptor: (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D, Srikannathasan, V, Chan, P.F.
Deposit date:2015-07-04
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015

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