4UNR
| Mtb TMK in complex with compound 23 | Descriptor: | 4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid, MAGNESIUM ION, Thymidylate kinase | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | Deposit date: | 2014-05-30 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors. J.Med.Chem., 58, 2015
|
|
4UNN
| Mtb TMK in complex with compound 8 | Descriptor: | 4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid, THYMIDYLATE KINASE | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | Deposit date: | 2014-05-29 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors. J.Med.Chem., 58, 2015
|
|
4UNP
| Mtb TMK in complex with compound 34 | Descriptor: | 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one, THYMIDYLATE KINASE | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | Deposit date: | 2014-05-30 | Release date: | 2015-01-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors. J.Med.Chem., 58, 2015
|
|
4UNQ
| Mtb TMK in complex with compound 36 | Descriptor: | 4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile, SODIUM ION, THYMIDYLATE KINASE | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | Deposit date: | 2014-05-30 | Release date: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors. J.Med.Chem., 58, 2015
|
|
4UNS
| Mtb TMK in complex with compound 40 | Descriptor: | N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE, SODIUM ION, THYMIDYLATE KINASE | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | Deposit date: | 2014-05-30 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors. J.Med.Chem., 58, 2015
|
|
4UVE
| Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | Descriptor: | 2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
4UVG
| Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | Descriptor: | 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
6ZCU
| syk in complex with 57262_SYKB-AZ13344324-2 | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, Tyrosine-protein kinase SYK | Authors: | Read, J.A, Patel, J. | Deposit date: | 2020-06-12 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 2b To Be Published
|
|
6ZCP
| SYK Kinase domain in complex with azabenzimidazole inhibitor 2b | Descriptor: | 7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide, Tyrosine-protein kinase SYK | Authors: | Read, J.A. | Deposit date: | 2020-06-11 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 4 To Be Published
|
|
6ZCX
| SYK Kinase domain in complex with azabenzimidazole inhibitor 18 | Descriptor: | Tyrosine-protein kinase SYK, ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide | Authors: | Read, J.A. | Deposit date: | 2020-06-12 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 18 To Be Published
|
|
6ZCQ
| SYK Kinase domain in complex with diamine inhibitor 5 | Descriptor: | 7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide, Tyrosine-protein kinase SYK | Authors: | Read, J.A. | Deposit date: | 2020-06-11 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | SYK Kinase domain in complex with diamine inhibitor 5 To Be Published
|
|
6ZCS
| SYK Kinase domain in complex with azabenzimidazole inhibitor 3 | Descriptor: | (3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine, Tyrosine-protein kinase SYK | Authors: | Read, J.A. | Deposit date: | 2020-06-12 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 3 To Be Published
|
|
6ZCR
| SYK Kinase domain in complex with azabenzimidazole inhibitor 7 | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, Tyrosine-protein kinase SYK | Authors: | Read, J.A, Patel, J. | Deposit date: | 2020-06-12 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 7 To Be Published
|
|
6ZC0
| SYK Kinase domain in complex with azabenzimidazole inhibitor 2b | Descriptor: | Tyrosine-protein kinase SYK, ~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine | Authors: | Read, J.A. | Deposit date: | 2020-06-09 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 2b To Be Published
|
|
6ZCY
| SYK Kinase domain in complex with diamine inhibitor 16 | Descriptor: | Tyrosine-protein kinase SYK, ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide | Authors: | Read, J.A. | Deposit date: | 2020-06-12 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 16 To Be Published
|
|
4UY9
| Structure of MLK1 kinase domain with leucine zipper 1 | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 9 | Authors: | Read, J.A, Brassington, C, Pollard, H.K, Phillips, C, Green, I, Overmann, R, Collier, M. | Deposit date: | 2014-08-29 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis. Cancer Res., 76, 2016
|
|
4UYA
| Structure of MLK4 kinase domain with ATPgammaS | Descriptor: | MAGNESIUM ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE MLK4, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | Authors: | Read, J.A, Brassington, C, Pollard, H.K, Phillips, C, Green, I, Overmann, R, Collier, M. | Deposit date: | 2014-08-29 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis. Cancer Res., 76, 2016
|
|
4UVI
| Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | Descriptor: | 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
4UVD
| Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
4UVH
| Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | Descriptor: | ACETATE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
6YVJ
| EED in complex with a triazolopyrimidine | Descriptor: | GLYCEROL, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase. Bioorg.Med.Chem.Lett., 39, 2021
|
|
6YVI
| EED in complex with a cyano-benzofuran | Descriptor: | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile, CALCIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase. Bioorg.Med.Chem.Lett., 39, 2021
|
|
6GGH
| Human jak1 kinase domain in complex with inhibitor | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide | Authors: | Read, J.A, Augustin, M, Lammens, A. | Deposit date: | 2018-05-03 | Release date: | 2019-05-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of local lung inflammation by a potent and selective JAK1 inhibitor; activation of JAK1, but not JAK3, is critical to IL-4R mediated immune cell signalling To Be Published
|
|
5G0U
| InhA in complex with a DNA encoded library hit | Descriptor: | 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2016-03-22 | Release date: | 2016-11-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5G0W
| InhA in complex with a DNA encoded library hit | Descriptor: | (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide, ENOYL-ACYL CARRIER PROTEIN REDUCTASE, MAGNESIUM ION, ... | Authors: | Read, J.A, Breed, J. | Deposit date: | 2016-03-22 | Release date: | 2016-11-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
|
|