1U5A
 
 | | Plasmodium falciparum lactate dehydrogenase complexed with 3,5-dihydroxy-2-naphthoic acid | | Descriptor: | 3,7-DIHYDROXY-2-NAPHTHOIC ACID, L-lactate dehydrogenase | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-27 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase.
Mol.Biochem.Parasitol., 142, 2005
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1U5C
 | | Plasmodium falciparum lactate dehydrogenase complexed with 3,7-dihydroxynaphthalene-2-carboxylic acid and NAD+ | | Descriptor: | 3,7-DIHYDROXY-2-NAPHTHOIC ACID, L-lactate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-27 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase.
Mol.Biochem.Parasitol., 142, 2005
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1U4S
 | | Plasmodium falciparum lactate dehydrogenase complexed with 2,6-naphthalenedisulphonic acid | | Descriptor: | L-lactate dehydrogenase, NAPHTHALENE-2,6-DISULFONIC ACID | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-26 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase.
Mol.Biochem.Parasitol., 142, 2005
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1U4O
 | | Plasmodium falciparum lactate dehydrogenase complexed with 2,6-naphthalenedicarboxylic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,6-DICARBOXYNAPHTHALENE, L-lactate dehydrogenase | | Authors: | Conners, R, Cameron, A, Read, J, Schambach, F, Sessions, R.B, Brady, R.L. | | Deposit date: | 2004-07-26 | | 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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3TTZ
 | | Crystal structure of a topoisomerase ATPase inhibitor | | Descriptor: | 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid, DNA gyrase subunit B, MAGNESIUM ION | | Authors: | Boriack-Sjodin, P.A, Read, J, Eakin, A.E, Sherer, B.A. | | Deposit date: | 2011-09-15 | | Release date: | 2011-11-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Pyrrolamide DNA gyrase inhibitors: Optimization of antibacterial activity and efficacy.
Bioorg.Med.Chem.Lett., 21, 2011
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4H58
 | | BRAF in complex with compound 3 | | Descriptor: | CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf | | Authors: | Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B. | | Deposit date: | 2012-09-18 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013
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2VV9
 | | CDK2 in complex with an imidazole piperazine | | Descriptor: | 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Acton, D.G, Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Finlay, M.R, Fisher, E, Gerhardt, S, Graham, M.A, Green, C.P, Heaton, D.W, Loddick, S.A, Morgentin, R, Read, J, Roberts, A, Stanway, J, Tucker, J.A, Weir, H.M. | | Deposit date: | 2008-06-04 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Imidazole Piperazines: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors with a Novel Binding Mode.
Bioorg.Med.Chem.Lett., 18, 2008
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2MNS
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2LKW
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1XOI
 | | Human Liver Glycogen Phosphorylase A complexed with Chloroindoloyl glycine amide | | Descriptor: | 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE, Glycogen phosphorylase, liver form, ... | | Authors: | Wright, S.W, Rath, V.L, Gibbs, E.M, Treadway, J.L. | | Deposit date: | 2004-10-06 | | Release date: | 2005-04-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 5-Chloroindoloyl glycine amide inhibitors of glycogen phosphorylase: synthesis, in vitro, in vivo, and X-ray crystallographic characterization.
Bioorg.Med.Chem.Lett., 15, 2005
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5AH5
 | | Crystal structure of the ternary complex of Agrobacterium radiobacter K84 agnB2 LeuRS-tRNA-LeuAMS | | Descriptor: | 5'-O-(L-leucylsulfamoyl)adenosine, LEUCINE--TRNA LIGASE, MANGANESE (II) ION, ... | | Authors: | Palencia, A, Chopra, S, Virus, C, Schulwitz, S, Temple, B.R, Cusack, S, Reader, J.S. | | Deposit date: | 2015-02-05 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Characterization of Antibiotic Self-Immunity tRNA Synthetase in Plant Tumour Biocontrol Agent.
Nat.Commun., 7, 2016
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1L7X
 | | Human liver glycogen phosphorylase b complexed with caffeine, N-acetyl-beta-D-glucopyranosylamine, and CP-403,700 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CAFFEINE, Glycogen phosphorylase, ... | | Authors: | Ekstrom, J.L, Pauly, T.A, Carty, M.D, Soeller, W.C, Culp, J, Danley, D.E, Hoover, D.J, Treadway, J.L, Gibbs, E.M, Fletterick, R.J, Day, Y.S.N, Myszka, D.G, Rath, V.L. | | Deposit date: | 2002-03-18 | | Release date: | 2002-12-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-activity analysis of the purine binding
site of human liver glycogen phosphorylase.
Chem.Biol., 9, 2002
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5F4N
 | | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | | Authors: | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | | Deposit date: | 2015-12-03 | | Release date: | 2016-05-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
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1L5R
 | | Human liver glycogen phosphorylase a complexed with riboflavin, N-Acetyl-beta-D-Glucopyranosylamine and CP-403,700 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, N-acetyl-beta-D-glucopyranosylamine, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Ekstrom, J.L, Pauly, T.A, Carty, M.D, Soeller, W.C, Culp, J, Danley, D.E, Hoover, D.J, Treadway, J.L, Gibbs, E.M, Fletterick, R.J, Day, Y.S.N, Myszka, D.G, Rath, V.L. | | Deposit date: | 2002-03-07 | | Release date: | 2002-12-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-activity analysis of the purine binding
site of human liver glycogen phosphorylase.
Chem.Biol., 9, 2002
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1L5S
 | | Human liver glycogen phosphorylase complexed with uric acid, N-Acetyl-beta-D-glucopyranosylamine, and CP-403,700 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Glycogen phosphorylase, liver form, ... | | Authors: | Ekstrom, J.L, Pauly, T.A, Carty, M.D, Soeller, W.C, Culp, J, Danley, D.E, Hoover, D.J, Treadway, J.L, Gibbs, E.M, Fletterick, R.J, Day, Y.S.N, Myszka, D.G, Rath, V.L. | | Deposit date: | 2002-03-07 | | Release date: | 2002-12-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-activity analysis of the purine binding
site of human liver glycogen phosphorylase.
Chem.Biol., 9, 2002
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1L5Q
 | | Human liver glycogen phosphorylase a complexed with caffeine, N-Acetyl-beta-D-glucopyranosylamine, and CP-403700 | | Descriptor: | CAFFEINE, Glycogen phosphorylase, liver form, ... | | Authors: | Ekstrom, J.L, Pauly, T.A, Carty, M.D, Soeller, W.C, Culp, J, Danley, D.E, Hoover, D.J, Treadway, J.L, Gibbs, E.M, Fletterick, R.J, Day, Y.S.N, Myszka, D.G, Rath, V.L. | | Deposit date: | 2002-03-07 | | Release date: | 2002-12-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-activity analysis of the purine binding
site of human liver glycogen phosphorylase.
Chem.Biol., 9, 2002
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3DA6
 | | Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine | | Descriptor: | Mitogen-activated protein kinase 10, N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine | | Authors: | Cee, V.J, Cheng, A.C, Romero, K, Bellon, S, Mohr, C, Whittington, D.A, Bready, J, Caenepeel, S, Coxon, A, Deak, H.L, Hodous, B.L, Kim, J.L, Lin, J, Nguyen, H, Olivieri, P.R, Patel, V.F, Wang, L, Hughes, P, Geuns-Meyer, S. | | Deposit date: | 2008-05-28 | | Release date: | 2009-01-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase
Bioorg.Med.Chem.Lett., 19, 2009
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1LEV
 | | PORCINE KIDNEY FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH AN AMP-SITE INHIBITOR | | Descriptor: | 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID, 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, ... | | Authors: | Wright, S.W, Carlo, A.A, Danley, D.E, Hageman, D.L, Karam, G.A, Mansour, M.N, McClure, L.D, Pandit, J, Schulte, G.K, Treadway, J.L, Wang, I.-K, Bauer, P.H. | | Deposit date: | 2002-04-10 | | Release date: | 2002-10-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site.
Bioorg.Med.Chem.Lett., 13, 2003
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1KZ8
 | | CRYSTAL STRUCTURE OF PORCINE FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH A NOVEL ALLOSTERIC-SITE INHIBITOR | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE, ... | | Authors: | Wright, S.W, Carlo, A.A, Carty, M.D, Danley, D.E, Hageman, D.L, Karam, G.A, Levy, C.B, Mansour, M.N, Mathiowetz, A.M, McClure, L.D, Nestor, N.B, McPherson, R.K, Pandit, J, Pustilnik, L.R, Schulte, G.K, Soeller, W.C, Treadway, J.L, Wang, I.-K, Bauer, P.H. | | Deposit date: | 2002-02-06 | | Release date: | 2002-10-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | ANILINOQUINAZOLINE INHIBITORS OF FRUCTOSE 1,6-BISPHOSPHATASE BIND AT A NOVEL ALLOSTERIC SITE: SYNTHESIS, IN VITRO CHARACTERIZATION, AND X-RAY CRYSTALLOGRAPHY
J.MED.CHEM., 45, 2002
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3ZGZ
 | | Ternary complex of E. coli leucyl-tRNA synthetase, tRNA(leu) and toxic moiety from agrocin 84 (TM84) in aminoacylation-like conformation | | Descriptor: | LEUCINE--TRNA LIGASE, MAGNESIUM ION, TRNA-LEU UAA ISOACCEPTOR, ... | | Authors: | Chopra, S, Palencia, A, Virus, C, Tripathy, A, Temple, B.R, Velazquez-Campoy, A, Cusack, S, Reader, J.S. | | Deposit date: | 2012-12-19 | | Release date: | 2013-01-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Plant Tumour Biocontrol Agent Employs a tRNA-Dependent Mechanism to Inhibit Leucyl-tRNA Synthetase
Nat.Commun., 4, 2013
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2XEY
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, van Montfort, R, Garrett, M.D, Reader, J.C, Collins, I. | | Deposit date: | 2010-05-19 | | Release date: | 2010-06-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases.
Bioorg.Med.Chem.Lett., 20, 2010
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2XF0
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, van Montfort, R, Garrett, M.D, Reader, J.C, Collins, I. | | Deposit date: | 2010-05-19 | | Release date: | 2010-06-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases.
Bioorg.Med.Chem.Lett., 20, 2010
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2XEZ
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, vanMontfort, R, Garrett, M.D, Reader, J.C, Collins, I. | | Deposit date: | 2010-05-19 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases.
Bioorg.Med.Chem.Lett., 20, 2010
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2WMR
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMW
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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