3QL8
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![BU of 3ql8 by Molmil](/molmil-images/mine/3ql8) | CDK2 in complex with inhibitor JWS-6-260 | Descriptor: | 1,2-ETHANEDIOL, 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-02 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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4KXX
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![BU of 4kxx by Molmil](/molmil-images/mine/4kxx) | Human transketolase in covalent complex with donor ketose D-sedoheptulose-7-phosphate | Descriptor: | (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Neumann, P, Luedtke, S, Ficner, R, Tittmann, K. | Deposit date: | 2013-05-28 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate. Nat Chem, 5, 2013
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1E0C
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![BU of 1e0c by Molmil](/molmil-images/mine/1e0c) | SULFURTRANSFERASE FROM AZOTOBACTER VINELANDII | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, SULFATE ION, ... | Authors: | Bordo, D, Deriu, D, Colnaghi, R, Carpen, A, Pagani, S, Bolognesi, M. | Deposit date: | 2000-03-23 | Release date: | 2000-05-08 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Crystal Structure of a Sulfurtransferase from Azotobacter Vinelandii Highlights the Evolutionary Relationship between the Rhodanese and Phosphatase Enzyme Families J.Mol.Biol., 298, 2000
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4KXU
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![BU of 4kxu by Molmil](/molmil-images/mine/4kxu) | Human transketolase in covalent complex with donor ketose D-fructose-6-phosphate | Descriptor: | 1,2-ETHANEDIOL, D-SORBITOL-6-PHOSPHATE, MAGNESIUM ION, ... | Authors: | Neumann, P, Luedtke, S, Ficner, R, Tittmann, K. | Deposit date: | 2013-05-28 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate. Nat Chem, 5, 2013
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3V4C
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![BU of 3v4c by Molmil](/molmil-images/mine/3v4c) | Crystal structure of a semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Aldehyde dehydrogenase (NADP+) | Authors: | Agarwal, R, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, LaFleur, J, Seidel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2011-12-14 | Release date: | 2011-12-28 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Crystal structure of a semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 To be Published
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1DIP
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![BU of 1dip by Molmil](/molmil-images/mine/1dip) | THE SOLUTION STRUCTURE OF PORCINE DELTA-SLEEP-INDUCING PEPTIDE IMMUNOREACTIVE PEPTIDE, NMR, 10 STRUCTURES | Descriptor: | DELTA-SLEEP-INDUCING PEPTIDE IMMUNOREACTIVE PEPTIDE | Authors: | Roesch, P, Seidel, G, Adermann, K, Schindler, T, Ejchart, A, Jaenicke, R, Forssmann, W.G. | Deposit date: | 1997-04-09 | Release date: | 1997-10-15 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | Solution structure of porcine delta sleep-inducing peptide immunoreactive peptide A homolog of the shortsighted gene product. J.Biol.Chem., 272, 1997
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1DIT
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![BU of 1dit by Molmil](/molmil-images/mine/1dit) | COMPLEX OF A DIVALENT INHIBITOR WITH THROMBIN | Descriptor: | ALPHA-THROMBIN, PEPTIDE INHIBITOR CVS995 | Authors: | Tulinsky, A, Krishnan, R. | Deposit date: | 1995-07-20 | Release date: | 1996-06-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis, structure, and structure-activity relationships of divalent thrombin inhibitors containing an alpha-keto-amide transition-state mimetic. Protein Sci., 5, 1996
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3QWK
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![BU of 3qwk by Molmil](/molmil-images/mine/3qwk) | CDK2 in complex with inhibitor KVR-1-150 | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-28 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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3QQG
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![BU of 3qqg by Molmil](/molmil-images/mine/3qqg) | CDK2 in complex with inhibitor L2-5 | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol, Cyclin-dependent kinase 2, ... | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-15 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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3TTE
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![BU of 3tte by Molmil](/molmil-images/mine/3tte) | Crystal structure of enolase brado_4202 (target EFI-501651) from Bradyrhizobium complexed with magnesium and mandelic acid | Descriptor: | (S)-MANDELIC ACID, FORMIC ACID, GLYCEROL, ... | Authors: | Patskovsky, Y, Kim, J, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammond, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2011-09-14 | Release date: | 2011-09-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Mandelate Racemase from Bradyrhizobium Sp. Ors278 To be Published
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3TOT
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![BU of 3tot by Molmil](/molmil-images/mine/3tot) | Crystal structure of GLUTATHIONE TRANSFERASE (TARGET EFI-501058) from Ralstonia solanacearum GMI1000 | Descriptor: | ACETATE ION, Glutathione s-transferase protein | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Zencheck, W.D, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2011-09-06 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Crystal structure of GLUTATHIONE S-TRANSFERASE from Ralstonia solanacearum To be Published
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4KU7
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![BU of 4ku7 by Molmil](/molmil-images/mine/4ku7) | Structures of PKGI Reveal a cGMP-Selective Activation Mechanism | Descriptor: | CYCLIC GUANOSINE MONOPHOSPHATE, IODIDE ION, cGMP-dependent protein kinase 1 | Authors: | Huang, G.Y, Kim, J.J, Reger, A.S, Lorenz, R, Moon, E.W, Casteel, D.E, Sankaran, B, Herberg, F.W, Kim, C. | Deposit date: | 2013-05-21 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural Basis for Cyclic-Nucleotide Selectivity and cGMP-Selective Activation of PKG I. Structure, 22, 2014
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4KXV
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![BU of 4kxv by Molmil](/molmil-images/mine/4kxv) | Human transketolase in covalent complex with donor ketose D-xylulose-5-phosphate, crystal 1 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, D-XYLITOL-5-PHOSPHATE, ... | Authors: | Neumann, P, Luedtke, S, Ficner, R, Tittmann, K. | Deposit date: | 2013-05-28 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate. Nat Chem, 5, 2013
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3U02
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![BU of 3u02 by Molmil](/molmil-images/mine/3u02) | Crystal Structure of the tRNA modifier TiaS from Pyrococcus furiosus, Northeast Structural Genomics Consortium Target PfR225 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETIC ACID, CITRIC ACID, ... | Authors: | Kuzin, A, Lew, S, Seetharaman, J, Sahdev, S, Xiao, R, Ciccosanti, C, Wang, H, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-09-28 | Release date: | 2011-11-02 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | Crystal Structure of the tRNA modifier TiaS from Pyrococcus furiosus, Northeast Structural Genomics Consortium Target PfR225 To be Published
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1D5E
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![BU of 1d5e by Molmil](/molmil-images/mine/1d5e) | |
3TPI
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![BU of 3tpi by Molmil](/molmil-images/mine/3tpi) | THE GEOMETRY OF THE REACTIVE SITE AND OF THE PEPTIDE GROUPS IN TRYPSIN, TRYPSINOGEN AND ITS COMPLEXES WITH INHIBITORS | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR, CALCIUM ION, ISOLEUCINE, ... | Authors: | Huber, R, Bode, W, Deisenhofer, J, Schwager, P. | Deposit date: | 1982-09-27 | Release date: | 1983-01-18 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Geometry of the Reactive Site and of the Peptide Groups in Trypsin, Trypsinogen and its Complexes with Inhibitors Acta Crystallogr.,Sect.B, 39, 1983
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3UF1
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![BU of 3uf1 by Molmil](/molmil-images/mine/3uf1) | Crystal Structure of Vimentin (fragment 144-251) from Homo sapiens, Northeast Structural Genomics Consortium Target HR4796B | Descriptor: | Vimentin | Authors: | Kuzin, A, Abashidze, M, Vorobiev, S.M, Patel, P, Xiao, R, Ciccosanti, C, Shastry, R, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-10-31 | Release date: | 2011-11-30 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The structure of vimentin linker 1 and rod 1B domains characterized by site-directed spin-labeling electron paramagnetic resonance (SDSL-EPR) and X-ray crystallography. J.Biol.Chem., 287, 2012
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3UHJ
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![BU of 3uhj by Molmil](/molmil-images/mine/3uhj) | Crystal structure of a probable glycerol dehydrogenase from Sinorhizobium meliloti 1021 | Descriptor: | GLYCEROL, Probable glycerol dehydrogenase, SELENIUM ATOM, ... | Authors: | Agarwal, R, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, LaFleur, J, Seidel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2011-11-03 | Release date: | 2011-11-23 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Crystal structure of a probable glycerol dehydrogenase from Sinorhizobium meliloti 1021 To be Published
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1EE1
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![BU of 1ee1 by Molmil](/molmil-images/mine/1ee1) | CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS COMPLEXED WITH ONE MOLECULE ATP, TWO MOLECULES DEAMIDO-NAD+ AND ONE MG2+ ION | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, NH(3)-DEPENDENT NAD(+) SYNTHETASE, ... | Authors: | Devedjiev, Y, Symersky, J, Singh, R, Jedrzejas, M, Brouillette, C, Brouillette, W, Muccio, D, Chattopadhyay, D, Delucas, L. | Deposit date: | 2000-01-28 | Release date: | 2001-06-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Stabilization of active-site loops in NH3-dependent NAD+ synthetase from Bacillus subtilis. Acta Crystallogr.,Sect.D, 57, 2001
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3UO2
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![BU of 3uo2 by Molmil](/molmil-images/mine/3uo2) | Jac1 co-chaperone from Saccharomyces cerevisiae | Descriptor: | J-type co-chaperone JAC1, mitochondrial | Authors: | Osipiuk, J, Mulligan, R, Bigelow, L, Marszalek, J, Craig, E.A, Dutkiewicz, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2011-11-16 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Interaction of j-protein co-chaperone jac1 with fe-s scaffold isu is indispensable in vivo and conserved in evolution. J.Mol.Biol., 417, 2012
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1EE8
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![BU of 1ee8 by Molmil](/molmil-images/mine/1ee8) | CRYSTAL STRUCTURE OF MUTM (FPG) PROTEIN FROM THERMUS THERMOPHILUS HB8 | Descriptor: | MUTM (FPG) PROTEIN, ZINC ION | Authors: | Sugahara, M, Mikawa, T, Kumasaka, T, Yamamoto, M, Kato, R, Fukuyama, K, Inoue, Y, Kuramitsu, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2000-01-31 | Release date: | 2001-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of a repair enzyme of oxidatively damaged DNA, MutM (Fpg), from an extreme thermophile, Thermus thermophilus HB8. EMBO J., 19, 2000
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5SDR
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![BU of 5sdr by Molmil](/molmil-images/mine/5sdr) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z1273312153 | Descriptor: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION, N-methyl-1H-indole-7-carboxamide | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.077 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDF
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![BU of 5sdf by Molmil](/molmil-images/mine/5sdf) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2856434834 | Descriptor: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION, N-(2,3-dimethylphenyl)-2-(morpholin-4-yl)acetamide | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.877 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDN
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![BU of 5sdn by Molmil](/molmil-images/mine/5sdn) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z437584380 | Descriptor: | (4-chlorophenyl)(thiomorpholin-4-yl)methanone, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.023 Å) | Cite: | PanDDA analysis group deposition To Be Published
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4LP0
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![BU of 4lp0 by Molmil](/molmil-images/mine/4lp0) | Crystal structure of a topoisomerase ATP inhibitor | Descriptor: | 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid, Topoisomerase IV subunit B | Authors: | Basarab, G.S, Manchester, J.I, Bist, S, Boriack-Sjodin, P.A, Dangel, B, Illingsworth, R, Uria-Nickelsen, M, Sherer, B.A, Sriram, S, Eakin, A.E. | Deposit date: | 2013-07-14 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-to-Hit-to-Lead Discovery of a Novel Pyridylurea Scaffold of ATP Competitive Dual Targeting Type II Topoisomerase Inhibiting Antibacterial Agents. J.Med.Chem., 56, 2013
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