2XCT
 
 | | The twinned 3.35A structure of S. aureus Gyrase complex with Ciprofloxacin and DNA | | Descriptor: | 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, 5'-D(AP*GP*CP*CP*GP*TP*AP*G)-3', 5'-D(GP*TP*AP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3', ... | | Authors: | Bax, B.D, Chan, P, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-25 | | Release date: | 2010-08-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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2XCR
 | | The 3.5A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase complexed with GSK299423 and DNA | | Descriptor: | 5'-D(*5UA*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP *GP*CP*TP)-3', 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP *GP*CP*TP)-3', 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE, ... | | Authors: | Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-25 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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2XCQ
 | | The 2.98A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase | | Descriptor: | DNA GYRASE SUBUNIT B, DNA GYRASE SUBUNIT A | | Authors: | Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-24 | | Release date: | 2010-08-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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2XCO
 | | The 3.1A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase | | Descriptor: | CALCIUM ION, DNA GYRASE SUBUNIT B, DNA GYRASE SUBUNIT A | | Authors: | Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-24 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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2XCS
 | | The 2.1A crystal structure of S. aureus Gyrase complex with GSK299423 and DNA | | Descriptor: | 5'-5UA*D(GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP *CP*TP*AP*CP*GP*GP*CP*T)-3', 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE, DNA GYRASE SUBUNIT B, ... | | Authors: | Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-25 | | Release date: | 2010-08-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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4BIE
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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4BHN
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-04-04 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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4BIC
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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4BF2
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | ACETATE ION, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, ... | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-03-13 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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4BID
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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4BIB
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide, ACETATE ION, GLYCEROL, ... | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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5LD8
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5CDM
 | | 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
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5CDN
 | | 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
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5CDQ
 | | 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: | 2024-11-06 | | 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
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5CDO
 | | 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
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5CDR
 | | 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
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5CDP
 | | 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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6ZTC
 | | CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | | Descriptor: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one, GLUTATHIONE, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2020-07-17 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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7JR8
 | | H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLUTATHIONE, ... | | Authors: | Nolte, R.T, Somers, D.O, Gampe, R.T. | | Deposit date: | 2020-08-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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7JR6
 | | H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | | Descriptor: | 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | Authors: | Nolte, R.T, Somers, D.O, Gampe, R.T. | | Deposit date: | 2020-08-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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4BUL
 | | Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases | | Descriptor: | (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one, 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP *CP*GP*CP*AP*C)-3', 5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*TP*AP*CP*CP*TP *AP*CP*GP*GP*CP*T)-3', ... | | Authors: | Miles, T.J, Hennessy, A.J, Bax, B, Brooks, G, Brown, B.S, Brown, P, Cailleau, N, Chen, D, Dabbs, S, Davies, D.T, Esken, J.M, Giordano, I, Hoover, J.L, Huang, J, Jones, G.E, Sukmar, S.K.K, Spitzfaden, C, Markwell, R.E, Minthorn, E.A, Rittenhouse, S, Gwynn, M.N, Pearson, N.D. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Hydroxyl Tricyclics (E.G., Gsk966587) as Potent Inhibitors of Bacterial Type Iia Topoisomerases.
Bioorg.Med.Chem.Lett., 23, 2013
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2QBS
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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2QBR
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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2QBQ
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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