Author results

3DLS
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CRYSTAL STRUCTURE OF HUMAN PAS KINASE BOUND TO ADP
Descriptor:PAS domain-containing serine/threonine-protein kinase, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE
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:2018-11-14
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
5VB9
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IL-17A IN COMPLEX WITH PEPTIDE
Descriptor:Interleukin-17A, Peptide inhibitor, 1,2-ETHANEDIOL, ...
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
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
1XBA
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CRYSTAL STRUCTURE OF APO SYK TYROSINE KINASE DOMAIN
Descriptor:Tyrosine-protein kinase SYK
Authors:Atwell, S., Adams, J.M., Badger, J., Buchanan, M.D., Feil, I.K., Froning, K.J., Gao, X., Hendle, J., Keegan, K., Leon, B.C., Muller-Deickmann, H.J., Nienaber, V.L., Noland, B.W., Post, K., Rajashankar, K.R., Ramos, A., Russell, M., Burley, S.K., Buchanan, S.G.
Deposit date:2004-08-30
Release date:2004-11-02
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:A novel mode of Gleevec binding is revealed by the structure of spleen tyrosine kinase.
J.Biol.Chem., 279, 2004
1XBB
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CRYSTAL STRUCTURE OF THE SYK TYROSINE KINASE DOMAIN WITH GLEEVEC
Descriptor:Tyrosine-protein kinase SYK, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
Authors:Nienaber, V.L., Atwell, S., Adams, J.M., Badger, J., Buchanan, M.D., Feil, I.K., Froning, K.J., Gao, X., Hendle, J., Keegan, K., Leon, B.C., Muller-Deickmann, H.J., Noland, B.W., Post, K., Rajashankar, K.R., Ramos, A., Russell, M., Burley, S.K., Buchanan, S.G.
Deposit date:2004-08-30
Release date:2004-11-02
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:A Novel Mode of Gleevec Binding Is Revealed by the Structure of Spleen Tyrosine Kinase
J.Biol.Chem., 279, 2004
1XBC
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CRYSTAL STRUCTURE OF THE SYK TYROSINE KINASE DOMAIN WITH STAUROSPORIN
Descriptor:Tyrosine-protein kinase SYK, STAUROSPORINE
Authors:Badger, J., Atwell, S., Adams, J.M., Buchanan, M.D., Feil, I.K., Froning, K.J., Gao, X., Hendle, J., Keegan, K., Leon, B.C., Muller-Deickmann, H.J., Nienaber, V.L., Noland, B.W., Post, K., Rajashankar, K.R., Ramos, A., Russell, M., Burley, S.K., Buchanan, S.G.
Deposit date:2004-08-30
Release date:2004-11-02
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:A novel mode of Gleevec binding is revealed by the structure of spleen tyrosine kinase
J.Biol.Chem., 279, 2004
2IA1
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CRYSTAL STRUCTURE OF PROTEIN BH3703 FROM BACILLUS HALODURANS, PFAM DUF600
Descriptor:BH3703 protein, SULFATE ION, GLYCEROL
Authors:Ramagopal, U.A., Russell, M., Toro, R., Freeman, J.C., Reyes, C., Gheyi, T., Sauder, J.M., Burley, S.K., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2006-09-06
Release date:2006-10-03
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Structure of hypothetical protein BH3703 from Bacillus halodurans
To be Published
3FM3
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CRYSTAL STRUCTURE OF AN ENCEPHALITOZOON CUNICULI METHIONINE AMINOPEPTIDASE TYPE 2
Descriptor:Methionine aminopeptidase 2, FE (III) ION, SULFATE ION
Authors:Alvarado, J.J., Russell, M., Zhang, A., Adams, J., Toro, R., Burley, S.K., Weiss, L.M., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2008-12-19
Release date:2009-01-13
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structure of a microsporidian methionine aminopeptidase type 2 complexed with fumagillin and TNP-470.
Mol.Biochem.Parasitol., 168, 2009
3FMQ
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CRYSTAL STRUCTURE OF AN ENCEPHALITOZOON CUNICULI METHIONINE AMINOPEPTIDASE TYPE 2 WITH ANGIOGENESIS INHIBITOR FUMAGILLIN BOUND
Descriptor:Methionine aminopeptidase 2, FE (III) ION, FUMAGILLIN, ...
Authors:Alvarado, J.J., Russell, M., Zhang, A., Adams, J., Toro, R., Burley, S.K., Weiss, L.M., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2008-12-22
Release date:2009-01-13
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of a microsporidian methionine aminopeptidase type 2 complexed with fumagillin and TNP-470.
Mol.Biochem.Parasitol., 168, 2009
3FMR
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CRYSTAL STRUCTURE OF AN ENCEPHALITOZOON CUNICULI METHIONINE AMINOPEPTIDASE TYPE 2 WITH ANGIOGENESIS INHIBITOR TNP470 BOUND
Descriptor:Methionine aminopeptidase 2, FE (III) ION, (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, ...
Authors:Alvarado, J.J., Russell, M., Zhang, A., Adams, J., Toro, R., Burley, S.K., Weiss, L.M., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2008-12-22
Release date:2009-01-13
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structure of a microsporidian methionine aminopeptidase type 2 complexed with fumagillin and TNP-470.
Mol.Biochem.Parasitol., 168, 2009
4GQB
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CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX
Descriptor:Protein arginine N-methyltransferase 5, Methylosome protein 50, Histone H4 peptide, ...
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:2018-11-21
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Crystal structure of the human PRMT5:MEP50 complex.
Proc.Natl.Acad.Sci.USA, 109, 2012
4I5I
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CRYSTAL STRUCTURE OF THE SIRT1 CATALYTIC DOMAIN BOUND TO NAD AND AN EX527 ANALOG
Descriptor:NAD-dependent protein deacetylase sirtuin-1, (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Zhao, X., Allison, D., Condon, B., Zhang, F., Gheyi, T., Zhang, A., Ashok, S., Russell, M., Macewan, I., Qian, Y., Jamison, J.A., Luz, J.G.
Deposit date:2012-11-28
Release date:2013-01-23
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The 2.5 angstrom crystal structure of the SIRT1 catalytic domain bound to nicotinamide adenine dinucleotide (NAD+) and an indole (EX527 analogue) reveals a novel mechanism of histone deacetylase inhibition.
J.Med.Chem., 56, 2013
4MI5
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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
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
3E62
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FRAGMENT BASED DISCOVERY OF JAK-2 INHIBITORS
Descriptor:Tyrosine-protein kinase JAK2, 5-bromo-1H-indazol-3-amine
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
3E63
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FRAGMENT BASED DISCOVERY OF JAK-2 INHIBITORS
Descriptor:Tyrosine-protein kinase JAK2, 5-phenyl-1H-indazol-3-amine
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
3E64
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FRAGMENT BASED DISCOVERY OF JAK-2 INHIBITORS
Descriptor:Tyrosine-protein kinase JAK2, 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
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 (1.8 Å)
Cite:Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
2FH7
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CRYSTAL STRUCTURE OF THE PHOSPHATASE DOMAINS OF HUMAN PTP SIGMA
Descriptor:Receptor-type tyrosine-protein phosphatase S
Authors:Alvarado, J., Udupi, R., Smith, D., Koss, J., Wasserman, S.R., Ozyurt, S., Atwell, S., Powell, A., Kearins, M.C., Rooney, I., Maletic, M., Bain, K.T., Freeman, J.C., Russell, M., Thompson, D.A., Sauder, J.M., Burley, S.K., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2005-12-23
Release date:2006-01-10
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
2IQ1
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CRYSTAL STRUCTURE OF HUMAN PPM1K
Descriptor:Protein phosphatase 2C kappa, PPM1K, MAGNESIUM ION
Authors:Bonanno, J.B., Freeman, J., Russell, M., Bain, K.T., Adams, J., Pelletier, L., Wasserman, S., Sauder, J.M., Burley, S.K., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2006-10-12
Release date:2006-11-07
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural genomics of protein phosphatases
J.STRUCT.FUNCT.GENOM., 8, 2007
4XAQ
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MGLUR2 ECD AND MGLUR3 ECD WITH LIGANDS
Descriptor:Metabotropic glutamate receptor 2, (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, SULFATE ION, ...
Authors:Clawson, D.K.
Deposit date:2014-12-15
Release date:2015-02-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
4XAR
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MGLUR2 ECD AND MGLUR3 ECD COMPLEX WITH LIGANDS
Descriptor:Metabotropic glutamate receptor 3, (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, IODIDE ION
Authors:Clawson, D.K.
Deposit date:2014-12-15
Release date:2015-02-11
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
4XAS
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MGLUR2 ECD LIGAND COMPLEX
Descriptor:Metabotropic glutamate receptor 2, (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid
Authors:Clawson, D.K.
Deposit date:2014-12-15
Release date:2015-02-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
5CNI
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MGLU2 WITH GLUTAMATE
Descriptor:Metabotropic glutamate receptor 2, GAMMA-L-GLUTAMIC ACID, CHLORIDE ION, ...
Authors:Clawson, D.K., Atwell, S., Monn, J.A.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
5CNJ
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MGLUR2 WITH GLUTAMATE ANALOG
Descriptor:Metabotropic glutamate receptor 2, N-ACETYL-D-GLUCOSAMINE, (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Authors:Monn, J.A., Clawson, D.K.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
5CNK
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MGLUR3 WITH GLUTAMATE
Descriptor:Metabotropic glutamate receptor 3, GAMMA-L-GLUTAMIC ACID, IODIDE ION
Authors:Monn, J.A., Clawson, D.K.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
5CNM
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MGLUR3 COMPLEXED WITH GLUTAMATE ANALOG
Descriptor:Metabotropic glutamate receptor 3, (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, ...
Authors:Monn, J.A., Clawson, D.K., McKinzie, D.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
6BL8
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PREDICTING THE CONFORMATIONAL VARIABILITY OF ABL TYROSINE KINASE USING MOLECULAR DYNAMICS SIMULATIONS AND MARKOV STATE MODELS
Descriptor:Tyrosine-protein kinase ABL1, PURVALANOL B, SULFATE ION
Authors:Clawson, D.K., Gao, C.
Deposit date:2017-11-09
Release date:2018-03-07
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models.
J Chem Theory Comput, 14, 2018
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