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
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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
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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 | 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
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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
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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
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8BI2
| Syk kinase domain in complex with macrocyclic inhibitor 20a | Descriptor: | 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one, Tyrosine-protein kinase SYK | Authors: | Read, J.A, Patel, J. | Deposit date: | 2022-11-01 | Release date: | 2023-06-14 | Last modified: | 2023-06-21 | Method: | X-RAY DIFFRACTION (1.508 Å) | Cite: | Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors. Bioorg.Med.Chem.Lett., 91, 2023
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1E6W
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1CET
| CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE. | Descriptor: | N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE, PROTEIN (L-LACTATE DEHYDROGENASE) | Authors: | Read, J.A, Wilkinson, K.W, Tranter, R, Sessions, R.B, Brady, R.L. | Deposit date: | 1999-03-10 | Release date: | 1999-03-19 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Chloroquine binds in the cofactor binding site of Plasmodium falciparum lactate dehydrogenase. J.Biol.Chem., 274, 1999
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1CEQ
| CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE. | Descriptor: | PROTEIN (L-LACTATE DEHYDROGENASE) | Authors: | Read, J.A, Wilkinson, K.W, Tranter, R, Sessions, R.B, Brady, R.L. | Deposit date: | 1999-03-10 | Release date: | 1999-03-19 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Chloroquine binds in the cofactor binding site of Plasmodium falciparum lactate dehydrogenase. J.Biol.Chem., 274, 1999
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5ANW
| MTH1 in complex with compound 24 | Descriptor: | 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2015-09-08 | Release date: | 2016-03-02 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
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5ANU
| MTH1 in complex with compound 15 | Descriptor: | 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2015-09-08 | Release date: | 2016-03-02 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
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5ANV
| MTH1 in complex with compound 15 | Descriptor: | 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2015-09-08 | Release date: | 2016-03-02 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
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1IAT
| CRYSTAL STRUCTURE OF HUMAN PHOSPHOGLUCOSE ISOMERASE/NEUROLEUKIN/AUTOCRINE MOTILITY FACTOR/MATURATION FACTOR | Descriptor: | BETA-MERCAPTOETHANOL, PHOSPHOGLUCOSE ISOMERASE, SULFATE ION | Authors: | Read, J.A, Pearce, J, Li, X, Muirhead, H, Chirgwin, J, Davies, C. | Deposit date: | 2001-03-23 | Release date: | 2001-05-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | The crystal structure of human phosphoglucose isomerase at 1.6 A resolution: implications for catalytic mechanism, cytokine activity and haemolytic anaemia. J.Mol.Biol., 309, 2001
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2YEX
| Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | Deposit date: | 2011-03-31 | Release date: | 2012-03-14 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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2YER
| Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L. | Deposit date: | 2011-03-30 | Release date: | 2012-03-14 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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1E82
| Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD59601 | Descriptor: | (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate, ENDOTHIAPEPSIN | Authors: | Read, J.A, Cooper, J.B, Toldo, L, Rippmann, F, Raddatz, P. | Deposit date: | 2000-09-15 | Release date: | 2000-10-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases. Thesis, 1999
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1E5O
| Endothiapepsin complex with inhibitor DB2 | Descriptor: | ENDOTHIAPEPSIN, N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine | Authors: | Read, J.A, Cooper, J.B, Toldo, L, Bailey, D. | Deposit date: | 2000-07-28 | Release date: | 2000-09-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases. Thesis, 1999
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1E81
| Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD61395 | Descriptor: | (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate, ENDOTHIAPEPSIN | Authors: | Read, J.A, Cooper, J.B, Toldo, L, Rippmann, F, Raddatz, P. | Deposit date: | 2000-09-15 | Release date: | 2000-10-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases. Thesis, 1999
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1E80
| Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD56133 | Descriptor: | 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide, ENDOTHIAPEPSIN | Authors: | Read, J.A, Cooper, J.B, Toldo, L, Rippmann, F, Raddatz, P. | Deposit date: | 2000-09-15 | Release date: | 2000-09-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases. Ph D Thesis, 1999
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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
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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
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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
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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
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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
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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
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