5MEI
 
 | | Crystal structure of Agelastatin A bound to the 80S ribosome | | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0-A, ... | | Authors: | McClary, B, Zinshteyn, B, Meyer, M, Jouanneau, M, Pellegrino, S, Yusupova, G, Schuller, A, Reyes, J.C.P, Lu, J, Luo, C, Dang, Y, Romo, D, Yusupov, M, Green, R, Liu, J.O. | | Deposit date: | 2016-11-15 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Inhibition of Eukaryotic Translation by the Antitumor Natural Product Agelastatin A.
Cell Chem Biol, 24, 2017
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4BBX
 | | Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia | | Descriptor: | 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | | Authors: | Bartolome-Nebreda, J.M, Conde-Ceide, S, Delgado, F, Martin, M.L, Martinez-Viturro, C.M, Pastor, J, Tong, H.M, Iturrino, L, Macdonald, G.J, Sanderson, W, Megens, A, Langlois, X, Somers, M, Vanhoof, G. | | Deposit date: | 2012-09-28 | | Release date: | 2013-10-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia.
J.Med.Chem., 57, 2014
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6AT9
 | | Crystal structure of an anaplastic lymphoma kinase-derived neuroblastoma tumor antigen bound to the Human Major Histocompatibility Complex Class I molecule HLA-A*0101 | | Descriptor: | ALK, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Toor, J, Rao, A.A, Salama, S, Tripathi, S, Haussler, D, Sgourakis, N.G. | | Deposit date: | 2017-08-28 | | Release date: | 2018-03-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.9503 Å) | | Cite: | A Recurrent Mutation in Anaplastic Lymphoma Kinase with Distinct Neoepitope Conformations.
Front Immunol, 9, 2018
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2BSW
 | | Crystal structure of a glyphosate-N-acetyltransferase obtained by DNA shuffling. | | Descriptor: | GLYCEROL, GLYPHOSATE N-ACETYLTRANSFERASE, OXIDIZED COENZYME A, ... | | Authors: | Keenan, R.J, Siehl, D.L, Gorton, R, Castle, L.A. | | Deposit date: | 2005-05-24 | | Release date: | 2005-06-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | DNA Shuffling as a Tool for Protein Crystallization.
Proc.Natl.Acad.Sci.USA, 102, 2005
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4AOF
 | | Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma | | Descriptor: | N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Bergamini, G, Bell, K, Shimamura, S, Werner, T, Cansfield, A, Muller, K, Perrin, J, Rau, C, Ellard, K, Hopf, C, Doce, C, Leggate, D, Mangano, R, Mathieson, T, OMahony, A, Plavec, I, Rharbaoui, F, Reinhard, F, Savitski, M.M, Ramsden, N, Hirsch, E, Drewes, G, Rausch, O, Bantscheff, M, Neubauer, G. | | Deposit date: | 2012-03-26 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A Selective Inhibitor Reveals Pi3Kgamma Dependence of T(H)17 Cell Differentiation.
Nat.Chem.Biol., 8, 2012
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6I24
 | | Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol, ACETATE ION, ... | | Authors: | Rizkallah, P.J, Kalvaitis, M.E, Allemann, R.K, Mart, R.J, Johnson, L.A. | | Deposit date: | 2018-10-31 | | Release date: | 2019-05-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain upon Photoactivation.
Biochemistry, 58, 2019
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1SQX
 | | Crystal Structure Analysis of Bovine Bc1 with Stigmatellin A | | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | | Deposit date: | 2004-03-21 | | Release date: | 2005-09-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.
J.Mol.Biol., 341, 2004
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4DFU
 | | Inhibition of an antibiotic resistance enzyme: crystal structure of aminoglycoside phosphotransferase APH(2")-ID/APH(2")-IVA in complex with kanamycin inhibited with quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, APH(2")-Id, CHLORIDE ION, ... | | Authors: | Stogios, P.J, Minasov, G, Dong, A, Evdokimova, E, Egorova, E, Di Leo, R, Li, H, Shakya, T, Wright, G.D, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-01-24 | | Release date: | 2012-02-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A small molecule discrimination map of the antibiotic resistance kinome.
Chem.Biol., 18, 2011
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3MYG
 | | Aurora A Kinase complexed with SCH 1473759 | | Descriptor: | 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol, Serine/threonine-protein kinase 6, TETRAETHYLENE GLYCOL | | Authors: | Hruza, A, Prosis, W, Ramanathan, L. | | Deposit date: | 2010-05-10 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core.
ACS Med Chem Lett, 1, 2010
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4RA1
 | | PBP AccA from A. tumefaciens C58 in complex with D-Glucose-2-phosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-O-phosphono-alpha-D-glucopyranose, 2-O-phosphono-beta-D-glucopyranose, ... | | Authors: | El Sahili, A, Morera, S. | | Deposit date: | 2014-09-09 | | Release date: | 2015-08-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Plos Pathog., 11, 2015
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3OA9
 | | Effector domain of influenza A/Duck/Albany/76 NS1 | | Descriptor: | Non-structural protein 1 | | Authors: | Kerry, P.S, Lewis, A, Hale, B.G, Hass, C, Taylor, M.A, Randall, R.E, Russell, R.J.M. | | Deposit date: | 2010-08-05 | | Release date: | 2011-05-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Transient Homotypic Interaction Model for the Influenza A Virus NS1 Protein Effector Domain.
Plos One, 6, 2011
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4D08
 | | PDE2a catalytic domain in complex with a brain penetrant inhibitor | | Descriptor: | 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline, CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ... | | Authors: | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | | Deposit date: | 2014-04-24 | | Release date: | 2014-08-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
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1OYT
 | | COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR | | Descriptor: | (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ... | | Authors: | Banner, D.W, Olsen, J.A. | | Deposit date: | 2003-04-07 | | Release date: | 2003-06-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions.
Angew.Chem.Int.Ed.Engl., 42, 2003
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4HZO
 | | The Structure of the Bifunctional Acetyltransferase/Decarboxylase LnmK from the Leinamycin Biosynthetic Pathway Revealing Novel Activity for a Double Hot Dog Fold | | Descriptor: | Bifunctional methylmalonyl-CoA:ACP acyltransferase/decarboxylase, CHLORIDE ION, COENZYME A | | Authors: | Lohman, J.R, Bingman, C.A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2012-11-15 | | Release date: | 2013-01-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structure of the Bifunctional Acyltransferase/Decarboxylase LnmK from the Leinamycin Biosynthetic Pathway Revealing Novel Activity for a Double-Hot-Dog Fold.
Biochemistry, 52, 2013
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2VTS
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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1UW1
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4HZP
 | | The Structure of the Bifunctional Acetyltransferase/Decarboxylase LnmK from the Leinamycin Biosynthetic Pathway Revealing Novel Activity for a Double Hot Dog Fold | | Descriptor: | Bifunctional methylmalonyl-CoA:ACP Acyltransferase/Decarboxylase, CHLORIDE ION, COENZYME A, ... | | Authors: | Lohman, J.R, Bingman, C.A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2012-11-15 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure of the Bifunctional Acyltransferase/Decarboxylase LnmK from the Leinamycin Biosynthetic Pathway Revealing Novel Activity for a Double-Hot-Dog Fold.
Biochemistry, 52, 2013
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2VTR
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | | Descriptor: | 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2X4Q
 | | Crystal structure of MHC CLass I HLA-A2.1 bound to a photocleavable peptide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BETA-2-MICROGLOBULIN, GLYCEROL, ... | | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | | Deposit date: | 2010-02-02 | | Release date: | 2010-03-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Class I Major Histocompatibility Complexes Loaded by a Periodate Trigger.
J.Am.Chem.Soc., 131, 2009
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2X4P
 | | Crystal structure of MHC CLass I HLA-A2.1 bound to a photocleavable peptide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BETA-2-MICROGLOBULIN, GLYCEROL, ... | | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | | Deposit date: | 2010-02-02 | | Release date: | 2010-03-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Class I Major Histocompatibility Complexes Loaded by a Periodate Trigger.
J.Am.Chem.Soc., 131, 2009
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4HF5
 | | Crystal structure of Fab 8F8 in complex a H2N2 influenza virus hemagglutinin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 8F8 heavy chain, Fab 8F8 light chain, ... | | Authors: | Xu, R, Wilson, I.A. | | Deposit date: | 2012-10-04 | | Release date: | 2013-02-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.004 Å) | | Cite: | A recurring motif for antibody recognition of the receptor-binding site of influenza hemagglutinin.
Nat.Struct.Mol.Biol., 20, 2013
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2QPL
 | | Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue | | Descriptor: | 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one, MAGNESIUM ION, Purine nucleoside phosphorylase, ... | | Authors: | Pereira, H.M, Berdini, V, Cleasby, A, Garratt, R.C. | | Deposit date: | 2007-07-24 | | Release date: | 2007-12-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue.
Febs Lett., 581, 2007
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2VTM
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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3VAP
 | | Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity | | Descriptor: | 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium, Aurora kinase A | | Authors: | Voss, M.E, Rainka, M.P, Fleming, M, Peterson, L.H, Belanger, D.B, Siddiqui, M.A, Hruza, A, Voigt, J, Basso, A.D, Gray, K. | | Deposit date: | 2011-12-29 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity.
Bioorg.Med.Chem.Lett., 22, 2012
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3VJC
 | | Crystal structure of the human squalene synthase in complex with zaragozic acid A | | Descriptor: | MAGNESIUM ION, PHOSPHATE ION, Squalene synthase, ... | | Authors: | Liu, C.I, Jeng, W.Y, Chang, W.J, Ko, T.P, Wang, A.H.J. | | Deposit date: | 2011-10-14 | | Release date: | 2012-04-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Binding modes of zaragozic acid A to human squalene synthase and staphylococcal dehydrosqualene synthase
J.Biol.Chem., 287, 2012
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