Author results

3P2B
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CRYSTAL STRUCTURE OF PI3K GAMMA WITH 3-(2-MORPHOLINO-6-(PYRIDIN-3-YLAMINO)PYRIMIDIN-4-YL)PHENOL
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
Authors:Knapp, M.S., Elling, R.A., Ornelas, E.
Deposit date:2010-10-01
Release date:2011-08-17
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification and structure-activity relationship of 2-morpholino 6-(3-hydroxyphenyl) pyrimidines, a class of potent and selective PI3 kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3TJP
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CRYSTAL STRUCTURE OF PI3K GAMMA WITH N6-(3,4-DIMETHOXYPHENYL)-2-MORPHOLINO-[4,5'-BIPYRIMIDINE]-2',6-DIAMINE
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine, SULFATE ION
Authors:Knapp, M.S., Elling, R.A., Ornelas, E.
Deposit date:2011-08-24
Release date:2012-08-29
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
4KZ0
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STRUCTURE OF PI3K GAMMA WITH IMIDAZOPYRIDINE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate, SULFATE ION
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
4KZC
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STRUCTURE OF PI3K GAMMA WITH IMIDAZOPYRIDINE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, SULFATE ION
Authors:Knapp, M.S., Elling, E.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
4PH4
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THE CRYSTAL STRUCTURE OF HUMAN VPS34 IN COMPLEX WITH PIK-III
Descriptor:Phosphatidylinositol 3-kinase catalytic subunit type 3, GLYCEROL, 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2014-05-04
Release date:2014-10-29
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Selective VPS34 inhibitor blocks autophagy and uncovers a role for NCOA4 in ferritin degradation and iron homeostasis in vivo.
Nat.Cell Biol., 16, 2014
4ZOP
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CO-CRYSTAL STRUCTURE OF LIPID KINASE PI3K ALPHA WITH A SELECTIVE PHOSPHATIDYLINOSITOL-3 KINASE ALPHA INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2015-05-06
Release date:2016-05-18
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Co-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitorCo-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor
To Be Published
5FI4
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DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, GLYCEROL, ...
Authors:Elling, R.A., Knapp, M.S., Han, W., Daniel, L.M., Xy, Y., Burger, M.T., Ni, Z., Smith, A., Lan, J., Williams, T., Verhagen, J., Huh, K., Merritt, H., Chan, J., Kaufman, S., Voliva, C.F., Pecchi, S.
Deposit date:2015-12-22
Release date:2016-02-03
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 26, 2016
3SD5
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CRYSTAL STRUCTURE OF PI3K GAMMA WITH 5-(2,4-DIMORPHOLINOPYRIMIDIN-6-YL)-4-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2011-06-08
Release date:2012-01-04
Last modified:2012-02-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012
4JPS
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CO-CRYSTAL STRUCTURES OF THE LIPID KINASE PI3K ALPHA WITH PAN AND ISOFORM SELECTIVE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, THIOCYANATE ION, ...
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg.Med.Chem.Lett., 23, 2013
4TOT
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CRYSTAL STRUCTURE OF RAT CYCLOPHILIN D IN COMPLEX WITH A POTENT NONIMMUNOSUPPRESSIVE INHIBITOR
Descriptor:Peptidyl-prolyl cis-trans isomerase F, mitochondrial, nonimmunosuppressive inhibitor, ...
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2014-06-06
Release date:2014-11-12
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Potent nonimmunosuppressive cyclophilin inhibitors with improved pharmaceutical properties and decreased transporter inhibition.
J.Med.Chem., 57, 2014
4WAF
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CRYSTAL STRUCTURE OF A NOVEL TETRAHYDROPYRAZOLO[1,5-A]PYRAZINE IN AN ENGINEERED PI3K ALPHA
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 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
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2014-08-29
Release date:2014-12-31
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5ITD
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CRYSTAL STRUCTURE OF PI3K ALPHA WITH PI3K DELTA INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2016-03-16
Release date:2016-09-07
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5UK8
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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:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine
Authors:Knapp, M.S., Mamo, M., Elling, R.A.
Deposit date:2017-01-20
Release date:2017-06-14
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
5UKJ
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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:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 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
Authors:Knapp, M.S., Elling, R.A., Mamo, M.
Deposit date:2017-01-23
Release date:2017-05-10
Last modified:2017-06-14
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
5UL1
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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:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide
Authors:Knapp, M.S., Elling, R.A., Mamo, M.
Deposit date:2017-01-23
Release date:2017-05-10
Last modified:2017-06-14
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
5KN7
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LIPID A SECONDARY ACYLTRANSFERASE LPXM FROM ACINETOBACTER BAUMANNII
Descriptor:Lipid A biosynthesis lauroyl acyltransferase, SULFATE ION, SODIUM ION, ...
Authors:Dovala, D.L., Hu, Q., Metzger IV, L.E.
Deposit date:2016-06-27
Release date:2016-09-28
Last modified:2016-10-26
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
5KNK
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LIPID A SECONDARY ACYLTRANSFERASE LPXM FROM ACINETOBACTER BAUMANNII WITH CATALYTIC RESIDUE SUBSTITUTION (E127A)
Descriptor:Lipid A biosynthesis lauroyl acyltransferase, SULFATE ION, GLYCEROL, ...
Authors:Dovala, D.L., Hu, Q., Metzger IV, L.E.
Deposit date:2016-06-28
Release date:2016-09-28
Last modified:2016-10-26
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016