4BII
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4BQR
| Mtb InhA complex with Methyl-thiazole compound 11 | Descriptor: | (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Shirude, P.S. | Deposit date: | 2013-05-31 | Release date: | 2013-12-11 | Last modified: | 2014-01-15 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis. J.Med.Chem., 56, 2013
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4BQP
| Mtb InhA complex with Methyl-thiazole compound 7 | Descriptor: | (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Shirude, P.S. | Deposit date: | 2013-05-31 | Release date: | 2013-12-11 | Last modified: | 2014-01-15 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis. J.Med.Chem., 56, 2013
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1E3W
| Rat brain 3-hydroxyacyl-CoA dehydrogenase binary complex with NADH and 3-keto butyrate | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETOACETIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Powell, A.J, Read, J.A, Brady, R.L. | Deposit date: | 2000-06-26 | Release date: | 2001-05-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Recognition of Structurally Diverse Substrates by Type II 3-Hydroxyacyl-Coa Dehydrogenase (Hadh II) Amyloid-Beta Binding Alcohol Dehydrogenase (Abad) J.Mol.Biol., 303, 2000
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1E3S
| Rat brain 3-hydroxyacyl-CoA dehydrogenase binary complex with NADH | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SHORT CHAIN 3-HYDROXYACYL-COA DEHYDROGENASE | Authors: | Powell, A.J, Read, J.A, Banfield, M.J, Brady, R.L. | Deposit date: | 2000-06-22 | Release date: | 2001-05-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Recognition of Structurally Diverse Substrates by Type II 3-Hydroxyacyl-Coa Dehydrogenase (Hadh II) Amyloid-Beta Binding Alcohol Dehydrogenase (Abad) J.Mol.Biol., 303, 2000
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1FIW
| THREE-DIMENSIONAL STRUCTURE OF BETA-ACROSIN FROM RAM SPERMATOZOA | Descriptor: | BETA-ACROSIN HEAVY CHAIN, BETA-ACROSIN LIGHT CHAIN, P-AMINO BENZAMIDINE, ... | Authors: | Tranter, R, Read, J.A, Jones, R, Brady, R.L. | Deposit date: | 2000-08-07 | Release date: | 2000-11-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Effector sites in the three-dimensional structure of mammalian sperm beta-acrosin. Structure Fold.Des., 8, 2000
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1FIZ
| THREE DIMENSIONAL STRUCTURE OF BETA-ACROSIN FROM BOAR SPERMATOZOA | Descriptor: | BETA-ACROSIN HEAVY CHAIN, BETA-ACROSIN LIGHT CHAIN, P-AMINO BENZAMIDINE, ... | Authors: | Tranter, R, Read, J.A, Jones, R, Brady, R.L. | Deposit date: | 2000-08-07 | Release date: | 2000-11-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Effector sites in the three-dimensional structure of mammalian sperm beta-acrosin. Structure Fold.Des., 8, 2000
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5ECE
| Tankyrase 1 with Phthalazinone 1 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | Deposit date: | 2015-10-20 | Release date: | 2015-11-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
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1XIV
| Plasmodium falciparum lactate dehydrogenase complexed with 2-({4-chloro-[hydroxy(methoxy)methyl]cyclohexyl}amino)ethane-1,1,2-triol | Descriptor: | 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO)ETHANE-1,1,2-TRIOL, GLYCEROL, L-lactate dehydrogenase | Authors: | Conners, R, Cameron, A, Read, J.A, Schambach, F, Sessions, R.B, Brady, R.L. | Deposit date: | 2004-09-22 | Release date: | 2005-06-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium
falciparum lactate dehydrogenase MOL.BIOCHEM.PARASITOL., 142, 2005
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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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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
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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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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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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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4BAE
| Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis | Descriptor: | 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid, CALCIUM ION, DNA GYRASE SUBUNIT B, ... | Authors: | Read, J.A, Gingell, H.G, Madhavapeddi, P. | Deposit date: | 2012-09-13 | Release date: | 2013-10-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Optimization of Pyrrolamides as Mycobacterial Gyrb ATPase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis. Antimicrob.Agents Chemother., 58, 2014
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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
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