4AJN
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![BU of 4ajn by Molmil](/molmil-images/mine/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
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4AJ1
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![BU of 4aj1 by Molmil](/molmil-images/mine/4aj1) | rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide | Descriptor: | GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G. | Deposit date: | 2012-02-15 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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5JTU
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![BU of 5jtu by Molmil](/molmil-images/mine/5jtu) | Crystal structure of GPb in complex with 8b | Descriptor: | (1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | Authors: | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2016-05-09 | Release date: | 2016-08-24 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic, enzyme kinetic, and protein crystallographic studies of C-beta-d-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase. Eur.J.Med.Chem., 123, 2016
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5JTT
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![BU of 5jtt by Molmil](/molmil-images/mine/5jtt) | Crystal structure of GPb in complex with 8a | Descriptor: | (1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | Authors: | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2016-05-09 | Release date: | 2016-08-24 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic, enzyme kinetic, and protein crystallographic studies of C-beta-d-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase. Eur.J.Med.Chem., 123, 2016
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1MZS
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![BU of 1mzs by Molmil](/molmil-images/mine/1mzs) | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor | Descriptor: | 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION | Authors: | Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S. | Deposit date: | 2002-10-09 | Release date: | 2002-11-13 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling J.Med.Chem., 46, 2003
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4AJJ
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![BU of 4ajj by Molmil](/molmil-images/mine/4ajj) | rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide | Descriptor: | 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Patel, J, Greenwood, R. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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3ZDI
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![BU of 3zdi by Molmil](/molmil-images/mine/3zdi) | Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Inhibitor 7d | Descriptor: | 3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile, AXIN-1, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | Authors: | Oberholzer, A.E, Pearl, L.H. | Deposit date: | 2012-11-27 | Release date: | 2012-12-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | 3,6-Diamino-4-(2-Halophenyl)-2-Benzoylthieno(2,3-B) Pyridine-5-Carbonitriles are Selective Inhibitors of Plasmodium Falciparum Glycogen Synthase Kinase-3 (Pfgsk-3) J.Med.Chem., 56, 2013
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4AJH
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![BU of 4ajh by Molmil](/molmil-images/mine/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
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2B8V
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![BU of 2b8v by Molmil](/molmil-images/mine/2b8v) | Crystal structure of human Beta-secretase complexed with L-L000430,469 | Descriptor: | 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1 | Authors: | Stachel, S.J, Coburn, C.A, Steele, T.G, Crouthamel, M.-C, Pietrak, B.L, Lai, M.-T, Holloway, M.K, Munshi, S.K, Graham, S.L, Vacca, J.P. | Deposit date: | 2005-10-10 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Conformationally biased P3 amide replacements of beta-secretase inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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6NW2
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![BU of 6nw2 by Molmil](/molmil-images/mine/6nw2) | Structure of human RIPK1 kinase domain in complex with compound 11 | Descriptor: | (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2019-02-05 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Potent and selective inhibitors of receptor-interacting protein kinase 1 that lack an aromatic back pocket group. Bioorg.Med.Chem.Lett., 29, 2019
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4ZW3
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![BU of 4zw3 by Molmil](/molmil-images/mine/4zw3) | |
4AJ4
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![BU of 4aj4 by Molmil](/molmil-images/mine/4aj4) | rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid | Descriptor: | 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G. | Deposit date: | 2012-02-15 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4ZX4
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![BU of 4zx4 by Molmil](/molmil-images/mine/4zx4) | |
2B8L
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![BU of 2b8l by Molmil](/molmil-images/mine/2b8l) | Crystal structure of human beta secretase complexed with inhibitor | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | Authors: | Munshi, S.K, Kuo, L. | Deposit date: | 2005-10-07 | Release date: | 2005-10-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Conformationally biased P3 amide replacements of beta-secretase inhibitors Bioorg.Med.Chem.Lett., 16, 2006
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3DD1
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![BU of 3dd1 by Molmil](/molmil-images/mine/3dd1) | Crystal structure of glycogen phophorylase complexed with an anthranilimide based inhibitor GSK254 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine, ... | Authors: | Nolte, R.T. | Deposit date: | 2008-06-04 | Release date: | 2009-04-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy. Bioorg.Med.Chem.Lett., 19, 2009
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3UZC
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![BU of 3uzc by Molmil](/molmil-images/mine/3uzc) | Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol | Descriptor: | 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine A2A Receptor | Authors: | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Zhukov, A, Weir, M, Marshall, F.H. | Deposit date: | 2011-12-07 | Release date: | 2012-03-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.341 Å) | Cite: | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design J.Med.Chem., 55, 2012
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4ZX3
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![BU of 4zx3 by Molmil](/molmil-images/mine/4zx3) | |
3EOC
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![BU of 3eoc by Molmil](/molmil-images/mine/3eoc) | Cdk2/CyclinA complexed with a imidazo triazin-2-amine | Descriptor: | 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine, Cell division protein kinase 2, Cyclin-A2 | Authors: | Cheung, M, Kuntz, K, Pobanz, M, Salovich, J, Wilson, B, Andrews, W, Shewchuk, L, Epperly, A, Hassler, D, Leesnitzer, M, Smith, J, Smith, G, Lansing, T, Mook, R. | Deposit date: | 2008-09-26 | Release date: | 2008-11-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Imidazo[5,1-f][1,2,4]triazin-2-amines as novel inhibitors of polo-like kinase 1. Bioorg.Med.Chem.Lett., 18, 2008
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7MSJ
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![BU of 7msj by Molmil](/molmil-images/mine/7msj) | The crystal structure of mouse HVEM | Descriptor: | SULFATE ION, Tumor necrosis factor receptor superfamily member 14 | Authors: | Liu, W, Ramagopal, U, Garrett-Thompson, S.C, Fedorov, E, Bonanno, J.B, Almo, S.C. | Deposit date: | 2021-05-11 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160. J.Exp.Med., 218, 2021
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4AJE
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![BU of 4aje by Molmil](/molmil-images/mine/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
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4AJ2
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![BU of 4aj2 by Molmil](/molmil-images/mine/4aj2) | rat LDHA in complex with 5-(2-chlorophenyl)-1H-tetrazole | Descriptor: | 5-(2-CHLOROPHENYL)-1H-TETRAZOLE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Frazer, M. | Deposit date: | 2012-02-15 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJO
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![BU of 4ajo by Molmil](/molmil-images/mine/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
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4AJL
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![BU of 4ajl by Molmil](/molmil-images/mine/4ajl) | rat LDHA in complex with 3-(ethylcarbamoylamino)-N-(2-methyl-1,3- benzothiazol-6-yl)propanamide | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Addie, M, Ferguson, A. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJI
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![BU of 4aji by Molmil](/molmil-images/mine/4aji) | rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid | Descriptor: | 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, L-LACTATE DEHYDROGENASE A CHAIN | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, 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
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4AL4
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![BU of 4al4 by Molmil](/molmil-images/mine/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
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