4UIZ
 
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one | | Descriptor: | 1,2-ETHANEDIOL, 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UH6
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile | | Descriptor: | 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-03-23 | | Release date: | 2015-07-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
J.Med.Chem., 58, 2015
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4UI5
 | | Crystal structure of human tankyrase 2 in complex with TA-41 | | Descriptor: | 8-methoxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2015-03-27 | | Release date: | 2016-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Eur.J.Med.Chem., 118, 2016
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4UI4
 | | Crystal structure of human tankyrase 2 in complex with TA-29 | | Descriptor: | BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE, SULFATE ION, TANKYRASE-2, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2015-03-27 | | Release date: | 2016-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Eur.J.Med.Chem., 118, 2016
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4UI3
 | | Crystal structure of human tankyrase 2 in complex with TA-26 | | Descriptor: | 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2015-03-27 | | Release date: | 2016-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Eur.J.Med.Chem., 118, 2016
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4UIY
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UI7
 | | Crystal structure of human tankyrase 2 in complex with TA-49 | | Descriptor: | 8-HYDROXY-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2015-03-27 | | Release date: | 2016-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Eur.J.Med.Chem., 118, 2016
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4UMU
 | | Structure of MELK in complex with inhibitors | | Descriptor: | (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
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4UUH
 | | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ... | | Authors: | Oliver, A.W, Rajasekaran, M.B, Pearl, L.H. | | Deposit date: | 2014-07-28 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1- Ones as Potent and Selective Tankyrase Inhibitors
Medchemcommm, 6, 2015
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4UV8
 | | LSD1(KDM1A)-CoREST in complex with 1-Benzyl-Tranylcypromine | | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | | Deposit date: | 2014-08-05 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
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4V1R
 | | Structure of a selenomethionine derivative of the GH76 alpha- mannanase BT2949 Bacteroides thetaiotaomicron | | Descriptor: | 1,2-ETHANEDIOL, ALPHA-1,6-MANNANASE, S,R MESO-TARTARIC ACID | | Authors: | Thompson, A.J, Cuskin, F, Spears, R.J, Dabin, J, Turkenburg, J.P, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2014-10-02 | | Release date: | 2015-02-11 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the Gh76 Alpha-Mannanase Homolog, Bt2949, from the Gut Symbiont Bacteroides Thetaiotaomicron
Acta Crystallogr.,Sect.D, 71, 2015
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4W9Y
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4WCU
 | | PDE4 complexed with inhibitor | | Descriptor: | MAGNESIUM ION, N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide, ZINC ION, ... | | Authors: | Sorensen, M.D. | | Deposit date: | 2014-09-05 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis.
J. Med. Chem., 57, 2014
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4WDB
 | | Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation R307Q, complexed with 2'-AMP | | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ADENOSINE-2'-MONOPHOSPHATE, CHLORIDE ION | | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2014-09-08 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase.
Sci Rep, 5, 2015
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4V24
 | | Sphingosine kinase 1 in complex with PF-543 | | Descriptor: | ACETATE ION, SPHINGOSINE KINASE 1, {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL | | Authors: | Elkins, J.M, Wang, J, Sorrell, F, Tallant, C, Wang, D, Shrestha, L, Bountra, C, von Delft, F, Knapp, S, Edwards, A. | | Deposit date: | 2014-10-05 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Sphingosine Kinase 1 with Pf-543.
Acs Med.Chem.Lett., 5, 2014
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4USO
 | | X-ray structure of the CCL2 lectin in complex with sialyl lewis X | | Descriptor: | CCL2 LECTIN, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Bleuler-Martinez, S, Varrot, A, Schubert, M, Stutz, M, Sieber, R, Hengartner, M, Aebi, M, Kunzler, M. | | Deposit date: | 2014-07-11 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Dimerization of the fungal defense lectin CCL2 is essential for its toxicity against nematodes.
Glycobiology, 27, 2017
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4UST
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4US2
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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4USP
 | | X-ray structure of the dimeric CCL2 lectin in native form | | Descriptor: | CCL2 LECTIN, CHLORIDE ION, PHOSPHATE ION | | Authors: | Bleuler-Martinez, S, Varrot, A, Schubert, M, Stutz, M, Sieber, R, Hengartner, M, Aebi, M, Kunzler, M. | | Deposit date: | 2014-07-11 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Dimerization of the fungal defense lectin CCL2 is essential for its toxicity against nematodes.
Glycobiology, 27, 2017
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4V3U
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl) propan-1-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4WBL
 | | Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation F235A | | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, CHLORIDE ION, GLYCEROL | | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2014-09-03 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase.
Sci Rep, 5, 2015
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4WE2
 | | Donor strand complemented FaeG of F4ab fimbriae | | Descriptor: | K88 fimbrial protein AB | | Authors: | Moonens, K, Van den Broeck, I, De Kerpel, M, Deboeck, F, Raymaekers, H, Remaut, H, De Greve, H. | | Deposit date: | 2014-09-09 | | Release date: | 2015-02-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and Functional Insight into the Carbohydrate Receptor Binding of F4 Fimbriae-producing Enterotoxigenic Escherichia coli.
J.Biol.Chem., 290, 2015
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4W9O
 | | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F. | | Deposit date: | 2014-08-27 | | Release date: | 2014-12-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs).
Angew.Chem.Int.Ed.Engl., 54, 2015
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4USV
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4UW1
 | | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one, GLYCEROL, ... | | Authors: | Oliver, A.W, Rajasekaran, M.B, Pearl, L.H. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1-Ones as Potent and Selective Tankyrase Inhibitors
Medchemcommm, 6, 2015
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