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6NU9
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BU of 6nu9 by Molmil
Crystal Structure of a Zinc-Binding Non-Structural Protein from the Hepatitis E Virus
Descriptor: GLYCEROL, NITRITE ION, ZINC ION, ...
Authors:Proudfoot, A, Bussiere, D.
Deposit date:2019-01-31
Release date:2019-02-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.761 Å)
Cite:First Crystal Structure of a Nonstructural Hepatitis E Viral Protein Identifies a Putative Novel Zinc-Binding Protein.
J.Virol., 93, 2019
1MUI
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BU of 1mui by Molmil
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
5U5H
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BU of 5u5h by Molmil
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
5U62
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BU of 5u62 by Molmil
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
5U5T
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BU of 5u5t by Molmil
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
5U5K
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BU of 5u5k by Molmil
Crystal structure of EED in complex with 3-(3-methoxybenzyl)piperidine hydrochloride
Descriptor: (3R)-3-[(3-methoxyphenyl)methyl]piperidine, FORMIC ACID, 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 (2.33 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
3K3B
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BU of 3k3b by Molmil
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
6WAA
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BU of 6waa by Molmil
K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and compound 34 (7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one, CHLORIDE ION, ...
Authors:Noeske, J, Shu, W, Bellamacina, C.
Deposit date:2020-03-24
Release date:2020-07-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
4W7T
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BU of 4w7t by Molmil
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:2023-12-27
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
7LHZ
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BU of 7lhz by Molmil
K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25)
Descriptor: (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ...
Authors:Noeske, J, Shu, W, Bellamacina, C.
Deposit date:2021-01-26
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
3TT0
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BU of 3tt0 by Molmil
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
4U93
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BU of 4u93 by Molmil
Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990
Descriptor: (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one, Heat shock protein HSP 90-alpha
Authors:Bellamacina, C.R, Shafer, C.M, Bussiere, D.
Deposit date:2014-08-05
Release date:2014-11-19
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
3TJP
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BU of 3tjp by Molmil
Crystal Structure of PI3K gamma with N6-(3,4-dimethoxyphenyl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine
Descriptor: N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2011-08-24
Release date:2012-08-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Identification of 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine (NVP-BKM120) as a Potent, Selective and Orally Bioavailable Class I PI3 Kinase Inhibitor for the Treatment of Cancer
To be Published
6B7D
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BU of 6b7d by Molmil
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
6B7C
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BU of 6b7c by Molmil
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
6B7A
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BU of 6b7a by Molmil
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol
Descriptor: 2-methyl-1H-benzimidazol-7-ol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
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 (1.991 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
6B7E
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BU of 6b7e by Molmil
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
6B7F
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BU of 6b7f by Molmil
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
6B7B
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BU of 6b7b by Molmil
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 5-methoxy-2-methyl-1H-indole
Descriptor: 5-methoxy-2-methyl-1H-indole, DIMETHYL SULFOXIDE, PYROPHOSPHATE 2-, ...
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 (1.981 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
5UL1
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BU of 5ul1 by Molmil
The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR
Descriptor: 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A, Mamo, M.
Deposit date:2017-01-23
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
5UKJ
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BU of 5ukj by Molmil
The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR
Descriptor: N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A, Mamo, M.
Deposit date:2017-01-23
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
5UK8
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BU of 5uk8 by Molmil
The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR
Descriptor: (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Mamo, M, Elling, R.A.
Deposit date:2017-01-20
Release date:2017-06-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
3T9I
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BU of 3t9i by Molmil
Pim1 complexed with a novel 3,6-disubstituted indole at 2.6 Ang Resolution
Descriptor: 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol, Proto-oncogene serine/threonine-protein kinase pim-1
Authors:Bellamacina, C, Shu, W, Le, V, Nishiguchi, G, Bussiere, D.
Deposit date:2011-08-02
Release date:2011-10-12
Last modified:2011-11-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of novel 3,5-disubstituted indole derivatives as potent inhibitors of Pim-1, Pim-2, and Pim-3 protein kinases.
Bioorg.Med.Chem.Lett., 21, 2011
5IIS
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BU of 5iis by Molmil
Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold
Descriptor: 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase pim-1
Authors:Bellamacina, C, Bussiere, D, Burger, M.
Deposit date:2016-03-01
Release date:2016-04-06
Last modified:2016-05-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold.
Bioorg.Med.Chem.Lett., 26, 2016
5JBN
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BU of 5jbn by Molmil
Crystal Structure of Apo Phosphopantetheine Adenylyltransferase (PPAT/CoaD) from E. coli
Descriptor: DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, SULFATE ION
Authors:Mamo, M, Proudfoot, A, Bussiere, D.
Deposit date:2016-04-13
Release date:2016-05-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Facilitating unambiguous NMR assignments and enabling higher probe density through selective labeling of all methyl containing amino acids.
J.Biomol.Nmr, 65, 2016

 

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