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4ZOP
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BU of 4zop by Molmil
Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor
Descriptor: (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2015-05-06
Release date:2016-05-18
Last modified:2023-09-27
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
3P2B
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BU of 3p2b by Molmil
Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol
Descriptor: 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2010-10-01
Release date:2011-08-17
Last modified:2024-02-21
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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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
4KZ0
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BU of 4kz0 by Molmil
Structure of PI3K gamma with Imidazopyridine inhibitors
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2024-02-28
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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BU of 4kzc by Molmil
Structure of PI3K gamma with Imidazopyridine inhibitors
Descriptor: N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Knapp, M.S, Elling, E.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2024-02-28
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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BU of 4ph4 by Molmil
The crystal structure of Human VPS34 in complex with PIK-III
Descriptor: 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2014-05-04
Release date:2014-10-29
Last modified:2023-12-27
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
5FI4
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BU of 5fi4 by Molmil
Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model
Descriptor: GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
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:2024-03-06
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
4WAF
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BU of 4waf by Molmil
Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha
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.
Deposit date:2014-08-29
Release date:2014-12-31
Last modified:2023-09-27
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
8SKH
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BU of 8skh by Molmil
Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors
Descriptor: 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5
Authors:Knapp, M.S, Ornelas, E.
Deposit date:2023-04-19
Release date:2023-06-07
Last modified:2023-06-14
Method:X-RAY DIFFRACTION (1.882 Å)
Cite:Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Chembiochem, 24, 2023
8SK4
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BU of 8sk4 by Molmil
Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors)
Descriptor: 2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5, IMIDAZOLE
Authors:Knapp, M.S, Ornelas, E.
Deposit date:2023-04-18
Release date:2023-06-07
Last modified:2023-06-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Chembiochem, 2023
8SBJ
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BU of 8sbj by Molmil
Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors
Descriptor: (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A, Tang, J.
Deposit date:2023-04-03
Release date:2023-07-19
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
8SBC
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BU of 8sbc by Molmil
Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors
Descriptor: (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
Authors:Knapp, M.S, Elling, R.A, Tang, J.
Deposit date:2023-04-03
Release date:2023-07-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
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
4TOT
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BU of 4tot by Molmil
Crystal structure of rat cyclophilin D in complex with a potent nonimmunosuppressive inhibitor
Descriptor: HEXAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ...
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2014-06-06
Release date:2014-11-12
Last modified:2023-12-27
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
7TZ7
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BU of 7tz7 by Molmil
PI3K alpha in complex with an inhibitor
Descriptor: (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Tang, J.
Deposit date:2022-02-15
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
5ITD
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BU of 5itd by Molmil
Crystal structure of PI3K alpha with PI3K delta inhibitor
Descriptor: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2016-03-16
Release date:2016-09-07
Last modified:2024-03-06
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
6NFA
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BU of 6nfa by Molmil
Vav1 inhibited by an allosteric inhibitor: Vav1 inhibitors block GEF activity
Descriptor: (2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol, Proto-oncogene vav, ZINC ION
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2018-12-19
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric Inhibitors of VAV1 Block Guanine Nucleotide Exchange Activity
To Be Published
6NEW
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BU of 6new by Molmil
Apo structure of the activated truncation of Vav1
Descriptor: Proto-oncogene vav, ZINC ION
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2018-12-18
Release date:2019-12-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Allosteric Inhibitors of VAV1 Block Guanine Nucleotide Exchange Activity
To Be Published
6NF1
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BU of 6nf1 by Molmil
Vav1 inhibited by an allosteric inhibitor: Vav1 inhibitors block GEF activity
Descriptor: (2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Proto-oncogene vav, ...
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2018-12-18
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Allosteric Inhibitors of VAV1 Block Guanine Nucleotide Exchange Activity
To Be Published
3SD5
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BU of 3sd5 by Molmil
Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine
Descriptor: 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2011-06-08
Release date:2012-01-04
Last modified:2023-09-13
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
6UE5
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BU of 6ue5 by Molmil
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:2023-10-11
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
4JPS
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BU of 4jps by Molmil
Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors
Descriptor: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2022-10-12
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
8FWX
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BU of 8fwx by Molmil
Apo crystal structure of beluga whale Gammacoronavirus SW1 Mpro
Descriptor: DI(HYDROXYETHYL)ETHER, Main Protease, SULFATE ION
Authors:Ornelas, E, Knapp, M.S.
Deposit date:2023-01-23
Release date:2023-03-29
Last modified:2023-04-12
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023

 

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