1HLK
 
 | | METALLO-BETA-LACTAMASE FROM BACTEROIDES FRAGILIS IN COMPLEX WITH A TRICYCLIC INHIBITOR | | Descriptor: | 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID, BETA-LACTAMASE, TYPE II, ... | | Authors: | Payne, D.J, Hueso-Rodriguez, J.A, Boyd, H, Concha, N.O, Janson, C.A, Gilpin, M, Bateson, J.H, Chever, C, Niconovich, N.L, Pearson, S, Rittenhouse, S, Tew, D, Diez, E, Perez, P, de la Fuente, J, Rees, M, Rivera-Sagredo, A. | | Deposit date: | 2000-12-01 | | Release date: | 2001-11-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of a series of tricyclic natural products as potent broad spectrum inhibitors of metallo-beta-lactamases
Antimicrob.Agents Chemother., 46, 2002
|
|
4GV1
 | | PKB alpha in complex with AZD5363 | | Descriptor: | 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide, GLYCEROL, RAC-alpha serine/threonine-protein kinase | | Authors: | Addie, M, Ballard, P, Bird, G, Buttar, D, Currie, G, Davies, B, Debreczeni, J, Dry, H, Dudley, P, Greenwood, R, Hatter, G, Jestel, A, Johnson, P.D, Kettle, J.G, Lane, C, Lamont, G, Leach, A, Luke, R.W.A, Ogilvie, D, Page, K, Pass, M, Steinbacher, S, Steuber, H, Pearson, S, Ruston, L. | | Deposit date: | 2012-08-30 | | Release date: | 2013-02-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases.
J.Med.Chem., 56, 2013
|
|
1MFP
 | | E. coli Enoyl Reductase in complex with NAD and SB611113 | | Descriptor: | (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Seefeld, M.A, Miller, W.H, Newlander, K.A, Burgess, W.J, DeWolf Jr, W.E, Elkins, P.A, Head, M.S, Jakas, D.R, Janson, C.A, Keller, P.M, Manley, P.J, Moore, T.D, Payne, D.J, Pearson, S, Polizzi, B.J, Qiu, X, Rittenhouse, S.F, Uzinskas, I.N, Wallis, N.G, Huffman, W.F. | | Deposit date: | 2002-08-13 | | Release date: | 2003-05-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK
J.MED.CHEM., 46, 2003
|
|
1KR3
 | | Crystal Structure of the Metallo beta-Lactamase from Bacteroides fragilis (CfiA) in Complex with the Tricyclic Inhibitor SB-236050. | | Descriptor: | 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID, SODIUM ION, ZINC ION, ... | | Authors: | Payne, D.J, Hueso-Rodrguez, J.A, Boyd, H, Concha, N.O, Janson, C.A, Gilpin, M, Bateson, J.H, Cheever, C, Niconovich, N.L, Pearson, S, Rittenhouse, S, Tew, D, Dez, E, Prez, P, de la Fuente, J, Rees, M, Rivera-Sagredo, A. | | Deposit date: | 2002-01-08 | | Release date: | 2003-01-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of a series of tricyclic natural products as potent broad-spectrum inhibitors of metallo-beta-lactamases
ANTIMICROB.AGENTS CHEMOTHER., 46, 2002
|
|
6GQJ
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 18) | | Descriptor: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Mast/stem cell growth factor receptor Kit | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
|
|
6GQO
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) | | Descriptor: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 | | Authors: | Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
|
|
6GQK
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23) | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
|
|
6GQM
 | | Crystal structure of human c-KIT kinase domain in complex with a small molecule inhibitor, AZD3229 | | Descriptor: | CHLORIDE ION, Mast/stem cell growth factor receptor Kit, ~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
|
|
6GQL
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
|
|
6GQQ
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
|
|
6GQP
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | | Authors: | Hardy, C.J, Schimpl, M, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
|
|
1DDK
 | | CRYSTAL STRUCTURE OF IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA | | Descriptor: | ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, ZINC ION | | Authors: | Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S. | | Deposit date: | 1999-11-10 | | Release date: | 2000-11-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
|
|
1DD6
 | | IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A MERCAPTOCARBOXYLATE INHIBITOR | | Descriptor: | (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, SULFATE ION, ... | | Authors: | Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S. | | Deposit date: | 1999-11-08 | | Release date: | 2000-11-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
|
|
4AJN
 | | rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)-3-oxo-propyl)carbamoylamino)ethyl)phenyl)methyl) propanedioic acid | | Descriptor: | (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
|
|
4AJP
 | | Human LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol- 6yl)amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid | | Descriptor: | GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, SULFATE ION, ... | | Authors: | Tucker, J.A, Brassington, C, Caputo, A, Ward, R, Pearson, S, Watson, M, Tart, J, Davies, G. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
|
|
4AJH
 | | rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and 2-(4-bromophenoxy)propanedioic acid | | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Greenwood, R, Pearson, S, Debreczeni, J. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
|
|
4AJE
 | | rat LDHA in complex with 2-(4-bromophenoxy)propanedioic acid | | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Pearson, S. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
|
|
4AJO
 | | rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
|
|
4AL4
 | | rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)3-oxo-propyl)carbamoylamino)ethoxy)phenyl)methylpropanedioic acid | | Descriptor: | 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Ward, R, Tart, J, Davies, G, Hohson, M, Pearson, S. | | Deposit date: | 2012-03-01 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
|
|
