8VY4
 
 | | Engineering a Tumor-Selective Prodrug T Cell Engager Bispecific Antibody for Safer Immunotherapy | | Descriptor: | Fab Heavy Chain, Fab Light Chain, PCA-ASP-GLY-ASN-GLU-GLU-MET | | Authors: | Antonysamy, S, Demarest, S, Froning, K, Hickey, M.H, Kuhlman, B, McCue, A.C. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Engineering a tumor-selective prodrug T-cell engager bispecific antibody for safer immunotherapy.
Mabs, 16, 2024
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4MI5
 | | Crystal structure of the EZH2 SET domain | | Descriptor: | Histone-lysine N-methyltransferase EZH2, SULFATE ION, ZINC ION | | Authors: | Antonysamy, S, Condon, B, Druzina, Z, Bonanno, J, Gheyi, T, Macewan, I, Zhang, A, Ashok, S, Russell, M, Luz, J.G. | | Deposit date: | 2013-08-30 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Context of Disease-Associated Mutations and Putative Mechanism of Autoinhibition Revealed by X-Ray Crystallographic Analysis of the EZH2-SET Domain.
Plos One, 8, 2013
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4GQB
 | | Crystal Structure of the human PRMT5:MEP50 Complex | | Descriptor: | (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid, Histone H4 peptide, Methylosome protein 50, ... | | Authors: | Antonysamy, S, Bonday, Z, Campbell, R, Doyle, B, Druzina, Z, Gheyi, T, Han, B, Jungheim, L.N, Qian, Y, Rauch, C, Russell, M, Sauder, J.M, Wasserman, S.R, Weichert, K, Willard, F.S, Zhang, A, Emtage, S. | | Deposit date: | 2012-08-22 | | Release date: | 2012-10-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal structure of the human PRMT5:MEP50 complex.
Proc.Natl.Acad.Sci.USA, 109, 2012
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6C2R
 | | Aurora A ligand complex | | Descriptor: | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid, Aurora kinase A, SULFATE ION | | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
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6C2T
 | | Aurora A ligand complex | | Descriptor: | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid, Aurora kinase A, DIMETHYL SULFOXIDE, ... | | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
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5VB9
 | | IL-17A in complex with peptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Interleukin-17A, ... | | Authors: | Antonysamy, S, Russell, M, Zhang, A, Groshong, C, Manglicmot, D, Lu, F, Benach, J, Wasserman, S.R, Zhang, F, Afshar, S, Bina, H, Broughton, H, Chalmers, M, Dodge, J, Espada, A, Jones, S, Ting, J.P, Woodman, M. | | Deposit date: | 2017-03-28 | | Release date: | 2018-02-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Utilization of peptide phage display to investigate hotspots on IL-17A and what it means for drug discovery.
PLoS ONE, 13, 2018
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6CKC
 | | Structure of PRMT5:MEP50 in complex with LLY-283, a potent and selective inhibitor of PRMT5, with antitumor activity | | Descriptor: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | Antonysamy, S. | | Deposit date: | 2018-02-27 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | LLY-283, a Potent and Selective Inhibitor of Arginine Methyltransferase 5, PRMT5, with Antitumor Activity.
ACS Med Chem Lett, 9, 2018
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6WIO
 | | Fab antigen complex | | Descriptor: | Fab Heavy chain, Fab Light chain, Interleukin-17A | | Authors: | Antonysamy, S. | | Deposit date: | 2020-04-10 | | Release date: | 2020-09-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing.
Plos One, 15, 2020
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6WIR
 | | Fab antigen complex | | Descriptor: | Fab heavy chain, Fab light chain, Interleukin-17A | | Authors: | Antonysamy, S. | | Deposit date: | 2020-04-10 | | Release date: | 2020-09-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing.
Plos One, 15, 2020
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3DLS
 | | Crystal structure of human PAS kinase bound to ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PAS domain-containing serine/threonine-protein kinase | | Authors: | Antonysamy, S, Bonanno, J.B, Romero, R, Russell, M, Iizuka, M, Gheyi, T, Wasserman, S.R, Rutter, J, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-06-29 | | Release date: | 2008-08-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural bases of PAS domain-regulated kinase (PASK) activation in the absence of activation loop phosphorylation.
J.Biol.Chem., 285, 2010
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3E63
 | | Fragment based discovery of JAK-2 inhibitors | | Descriptor: | 5-phenyl-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-14 | | Last modified: | 2012-02-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3E62
 | | Fragment based discovery of JAK-2 inhibitors | | Descriptor: | 5-bromo-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-14 | | Last modified: | 2012-02-08 | | Method: | X-RAY DIFFRACTION (1.922 Å) | | Cite: | Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3E64
 | | Fragment based discovery of JAK-2 inhibitors | | Descriptor: | 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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4WUY
 | | Crystal Structure of Protein Lysine Methyltransferase SMYD2 in complex with LLY-507, a Cell-Active, Potent and Selective Inhibitor | | Descriptor: | 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide, GLYCEROL, N-lysine methyltransferase SMYD2, ... | | Authors: | Nguyen, H, Allali-Hassani, A, Antonysamy, S, Chang, S, Chen, L.H, Curtis, C, Emtage, S, Fan, L, Gheyi, T, Li, F, Liu, S, Martin, J.R, Mendel, D, Olsen, J.B, Pelletier, L, Shatseva, T, Wu, S, Zhang, F.F, Arrowsmith, C.H, Brown, P.J, Campbell, R.M, Garcia, B.A, Barsyte-Lovejoy, D, Mader, M, Vedadi, M. | | Deposit date: | 2014-11-04 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | LLY-507, a Cell-active, Potent, and Selective Inhibitor of Protein-lysine Methyltransferase SMYD2.
J.Biol.Chem., 290, 2015
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3GD7
 | | Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP) | | Descriptor: | Fusion complex of Cystic fibrosis transmembrane conductance regulator, residues 1193-1427 and Maltose/maltodextrin import ATP-binding protein malK, residues 219-371, ... | | Authors: | Atwell, S, Antonysamy, S, Conners, K, Emtage, S, Gheyi, T, Lewis, H.A, Lu, F, Sauder, J.M, Wasserman, S.R, Zhao, X. | | Deposit date: | 2009-02-23 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP)
To be Published
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6WGJ
 | | Fab portion of dupilumab with Crystal Kappa design and no interchain disulfide | | Descriptor: | Dupilumab Fab heavy chain, Dupilumab Fab light chain | | Authors: | Druzina, Z, Atwell, S, Pustilnik, A, Antonysamy, S, Ho, C, Lieu, R, Hendle, J, Benach, J, Wang, J. | | Deposit date: | 2020-04-05 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing.
Plos One, 15, 2020
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5T36
 | | Crystal structure of mPGES-1 bound to inhibitor | | Descriptor: | 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid, GLUTATHIONE, Prostaglandin E synthase, ... | | Authors: | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | Deposit date: | 2016-08-24 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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5KZN
 | | Metabotropic Glutamate Receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Metabotropic glutamate receptor 2 | | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | | Deposit date: | 2016-07-25 | | Release date: | 2016-12-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
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5KZQ
 | | Metabotropic Glutamate Receptor in complex with antagonist (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid | | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2 | | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | | Deposit date: | 2016-07-25 | | Release date: | 2016-12-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
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5TL9
 | | crystal structure of mPGES-1 bound to inhibitor | | Descriptor: | 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | Deposit date: | 2016-10-10 | | Release date: | 2017-03-01 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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5T37
 | | crystal structure of mPGES-1 bound to inhibitor | | Descriptor: | 2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide, GLUTATHIONE, Prostaglandin E synthase, ... | | Authors: | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | Deposit date: | 2016-08-24 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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4YK5
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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4YL0
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | Descriptor: | 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-06-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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4YL3
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | Descriptor: | 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine, GLUTATHIONE, Prostaglandin E synthase, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-07-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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6VGI
 | | Crystal Structures of FLAP bound to MK-866 | | Descriptor: | 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid, 5-lipoxygenase-activating protein, SULFATE ION | | Authors: | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | Deposit date: | 2020-01-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
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