3K3B
 
 | | Co-crystal structure of the human kinesin Eg5 with a novel tetrahydro-beta-carboline | | Descriptor: | 3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Bussiere, D.E, Bellamacina, C, Le, V. | | Deposit date: | 2009-10-02 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5.
Bioorg.Med.Chem.Lett., 20, 2010
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6UD7
 | | Crystal structure of full-length human DCAF15-DDB1(deltaBPB)-DDA1-RBM39 in complex with indisulam | | Descriptor: | DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1,DNA damage-binding protein 1, ... | | Authors: | Bussiere, D.E, Shu, W, Xie, L, Knapp, M. | | Deposit date: | 2019-09-18 | | Release date: | 2019-12-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex.
Nat.Chem.Biol., 16, 2020
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2ERC
 | | CRYSTAL STRUCTURE OF ERMC' A RRNA-METHYL TRANSFERASE | | Descriptor: | RRNA METHYL TRANSFERASE | | Authors: | Bussiere, D.E, Muchmore, S.W, Dealwis, C.G, Schluckebier, G, Abad-Zapatero, C. | | Deposit date: | 1998-03-13 | | Release date: | 1999-03-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Crystal structure of ErmC', an rRNA methyltransferase which mediates antibiotic resistance in bacteria.
Biochemistry, 37, 1998
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6V6L
 | | Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one | | Descriptor: | 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION | | Authors: | Bussiere, D.E, Fang, E, Shu, W. | | Deposit date: | 2019-12-05 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery and optimization of novel pyridines as highly potent and selective glycogen synthase kinase 3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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3TT0
 | | Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, Basic fibroblast growth factor receptor 1, GLYCEROL, ... | | Authors: | Bussiere, D.E, Murray, J.M, Shu, W. | | Deposit date: | 2011-09-13 | | Release date: | 2012-06-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase.
J.Med.Chem., 54, 2011
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1BM9
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1A7G
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5U5K
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5U5H
 | | Crystal structure of EED in complex with 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | | Descriptor: | (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Polycomb protein EED | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-06 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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5U5T
 | | Crystal structure of EED in complex with H3K27Me3 peptide and 3-(benzo[d][1,3]dioxol-4-ylmethyl)piperidine-1-carboximidamide | | Descriptor: | (3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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5U62
 | | Crystal structure of EED in complex with H3K27Me3 peptide and 6-(benzo[d][1,3]dioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | | Descriptor: | (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ... | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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6B8J
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6NU9
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6B7D
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine | | Descriptor: | 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine, DIMETHYL SULFOXIDE, POTASSIUM ION, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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1ZNO
 | | Crystal Structure of VC702 from Vibrio Cholerae, Northeast Structural Genomics Consortium Target: VcP1 | | Descriptor: | Hypothetical UPF0244 protein VC0702, MAGNESIUM ION | | Authors: | Ni, S, Forouhar, F, Bussiere, D.E, Robinson, H, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2005-05-11 | | Release date: | 2006-07-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of VC0702 at 2.0 A: conserved hypothetical protein from Vibrio cholerae.
Proteins, 63, 2006
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4W7T
 | | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | | Descriptor: | (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one, Heat shock protein HSP 90-alpha | | Authors: | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | | Deposit date: | 2014-08-22 | | Release date: | 2014-11-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
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6UE5
 | | Crystal structure of full-length human DCAF15-DDB1-deltaPBP-DDA1-RBM39 in complex with 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide | | Descriptor: | 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ... | | Authors: | Knapp, M.S, Shu, W, Xie, L, Bussiere, D.E. | | Deposit date: | 2019-09-20 | | Release date: | 2019-12-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex.
Nat.Chem.Biol., 16, 2020
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2GDO
 | | 4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors | | Descriptor: | 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Le, V, Dove, J, Fang, E, Bussiere, D.E. | | Deposit date: | 2006-03-16 | | Release date: | 2007-03-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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4N6Z
 | | Pim1 Complexed with a pyridylcarboxamide | | Descriptor: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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1T0A
 | | Crystal Structure of 2C-Methyl-D-Erythritol-2,4-cyclodiphosphate Synthase from Shewanella Oneidensis | | Descriptor: | 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, COBALT (II) ION, FARNESYL DIPHOSPHATE, ... | | Authors: | Ni, S, Robinson, H, Marsing, G.C, Bussiere, D.E, Kennedy, M.A. | | Deposit date: | 2004-04-08 | | Release date: | 2004-10-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase from Shewanella oneidensis at 1.6 A: identification of farnesyl pyrophosphate trapped in a hydrophobic cavity.
Acta Crystallogr.,Sect.D, 60, 2004
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5JBN
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1MUI
 | | Crystal structure of HIV-1 protease complexed with Lopinavir. | | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, protease | | Authors: | Stoll, V, Qin, W, Stewart, K.D, Jakob, C, Park, C, Walter, K, Simmer, R.L, Helfrich, R, Bussiere, D, Kao, J, Kempf, D, Sham, H.L, Norbeck, D.W. | | Deposit date: | 2002-09-23 | | Release date: | 2002-10-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
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6B7C
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.564 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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6B7E
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one | | Descriptor: | (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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6B7F
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one | | Descriptor: | (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.562 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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