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8Q6F
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BU of 8q6f by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 4)
Descriptor: 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine, GLYCEROL, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
8Q6G
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BU of 8q6g by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8)
Descriptor: 1,2-ETHANEDIOL, 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.541 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
8Q6H
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BU of 8q6h by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11)
Descriptor: 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
6GL3
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BU of 6gl3 by Molmil
Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44
Descriptor: (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide, Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta
Authors:Lammens, A, Augustin, M, Steinbacher, S, Reuberson, J.
Deposit date:2018-05-22
Release date:2018-08-15
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Discovery of a Potent, Orally Bioavailable PI4KIII beta Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo.
J. Med. Chem., 61, 2018
4HND
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BU of 4hnd by Molmil
Crystal structure of the catalytic domain of Selenomethionine substituted human PI4KIIalpha in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 4-kinase type 2-alpha
Authors:Zhou, Q, Zhai, Y, Zhang, K, Chen, C, Sun, F.
Deposit date:2012-10-19
Release date:2014-04-09
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Molecular insights into the membrane-associated phosphatidylinositol 4-kinase II alpha.
Nat Commun, 5, 2014
4HNE
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BU of 4hne by Molmil
Crystal structure of the catalytic domain of human type II alpha Phosphatidylinositol 4-kinase (PI4KIIalpha) in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 4-kinase type 2-alpha
Authors:Zhou, Q, Zhai, Y, Zhang, K, Chen, C, Sun, F.
Deposit date:2012-10-19
Release date:2014-04-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Molecular insights into the membrane-associated phosphatidylinositol 4-kinase II alpha.
Nat Commun, 5, 2014
6L53
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BU of 6l53 by Molmil
Structure of SMG1
Descriptor: Serine/threonine-protein kinase SMG1
Authors:Xu, Y, Qi, Y.
Deposit date:2019-10-22
Release date:2020-04-15
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.63 Å)
Cite:Cryo-EM structure of SMG1-SMG8-SMG9 complex.
Cell Res., 29, 2019
3JBZ
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BU of 3jbz by Molmil
Crystal structure of mTOR docked into EM map of dimeric ATM kinase
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Serine/threonine-protein kinase mTOR, ...
Authors:Lau, W.C.Y.
Deposit date:2015-11-03
Release date:2016-11-16
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (28 Å)
Cite:Structure of the human dimeric ATM kinase.
Cell Cycle, 15, 2016
6EZ6
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BU of 6ez6 by Molmil
PI3 kinase delta in complex with Methyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate
Authors:Convery, M.A, Campos, S, Dalton, S.E.
Deposit date:2017-11-14
Release date:2017-12-27
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Selectively Targeting the Kinome-Conserved Lysine of PI3K delta as a General Approach to Covalent Kinase Inhibition.
J. Am. Chem. Soc., 140, 2018
3DBS
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BU of 3dbs by Molmil
Structure of PI3K gamma in complex with GDC0941
Descriptor: 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Wiesmann, C, Ultsch, M.
Deposit date:2008-06-02
Release date:2008-06-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
2V4L
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BU of 2v4l by Molmil
complex of human phosphoinositide 3-kinase catalytic subunit gamma (p110 gamma) with PIK-284
Descriptor: 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM
Authors:Apsel, B, Gonzalez, B, Blair, J.A, Nazif, T.M, Feldman, M.E, Williams, R.L, Shokat, K.M, Knight, Z.A.
Deposit date:2008-09-25
Release date:2008-10-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Targeted Polypharmacology: Discovery of Dual Inhibitors of Tyrosine and Phosphoinositide Kinases.
Nat.Chem.Biol., 4, 2008
3S2A
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BU of 3s2a by Molmil
Crystal structure of PI3K-gamma in complex with a quinoline inhibitor
Descriptor: N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2011-05-16
Release date:2011-06-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives.
J.Med.Chem., 54, 2011
5X6O
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BU of 5x6o by Molmil
Intact ATR/Mec1-ATRIP/Ddc2 complex
Descriptor: DNA damage checkpoint protein LCD1, Serine/threonine-protein kinase MEC1
Authors:Wang, X, Ran, T, Cai, G.
Deposit date:2017-02-22
Release date:2017-12-20
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:3.9 angstrom structure of the yeast Mec1-Ddc2 complex, a homolog of human ATR-ATRIP.
Science, 358, 2017
8RXR
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BU of 8rxr by Molmil
Crystal structure of VPS34 in complex with inhibitor SB02024
Descriptor: 4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Tresaugues, L, Yu, Y, Bogdan, M, Parpal, S, Silvander, C, Lindstrom, J, Simeon, J, Timson, M.J, Al-Hashimi, H, Smith, B.D, Flynn, D.L, Viklund, J, Martinsson, J, De Milito, A, Andersson, M.
Deposit date:2024-02-07
Release date:2024-03-20
Last modified:2024-08-21
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Combining VPS34 inhibitors with STING agonists enhances type I interferon signaling and anti-tumor efficacy.
Mol Oncol, 18, 2024
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
8S3R
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BU of 8s3r by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH PYRIDAZINONE INHIBITOR 7
Descriptor: 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Pala, D, Bruno, P, Capelli, A.M, Biagetti, M.
Deposit date:2024-02-20
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery and Optimization of Pyridazinones as PI3K delta Selective Inhibitors for Administration by Inhalation.
J.Med.Chem., 67, 2024
3DPD
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BU of 3dpd by Molmil
Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-Dihydro-2H-benzo[1,4]oxazines
Descriptor: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Ceska, T.A.
Deposit date:2008-07-08
Release date:2008-08-26
Last modified:2025-04-30
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-dihydro-2H-benzo[1,4]oxazines
Bioorg.Med.Chem.Lett., 18, 2008
8BFU
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BU of 8bfu by Molmil
Crystal structure of the apo p110alpha catalytic subunit from homo sapiens
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L.
Deposit date:2022-10-26
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
2CHZ
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BU of 2chz by Molmil
A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-93
Descriptor: N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM
Authors:Knight, Z.A, Gonzalez, B, Feldman, M.E, Zunder, E.R, Goldenberg, D.D, Williams, O, Loewith, R, Stokoe, D, Balla, A, Toth, B, Balla, T, Weiss, W.A, Williams, R.L, Shokat, K.M.
Deposit date:2006-03-16
Release date:2006-05-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Cell(Cambridge,Mass.), 125, 2006
2CHX
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BU of 2chx by Molmil
A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-90
Descriptor: N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM
Authors:Knight, Z.A, Gonzalez, B, Feldman, M.E, Zunder, E.R, Goldenberg, D.D, Williams, O, Loewith, R, Stokoe, D, Balla, A, Toth, B, Balla, T, Weiss, W.A, Williams, R.L, Shokat, K.M.
Deposit date:2006-03-16
Release date:2006-05-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Cell(Cambridge,Mass.), 125, 2006
3ENE
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BU of 3ene by Molmil
Complex of PI3K gamma with an inhibitor
Descriptor: 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Apsel, B, Blair, J.A, Gonzalez, B.Z, Nazif, T.M, Feldman, M.E, Williams, R.L, Shokat, K.M, Knight, Z.A.
Deposit date:2008-09-25
Release date:2008-10-14
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases
Nat.Chem.Biol., 4, 2008
4TV3
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BU of 4tv3 by Molmil
Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design
Descriptor: 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Chen, P, Deng, Y.-L, Bergqvist, S, Falk, M, Liu, W, Timofeevski, S.
Deposit date:2014-06-25
Release date:2014-08-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.
Protein Sci., 23, 2014
7RSJ
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BU of 7rsj by Molmil
Structure of the VPS34 kinase domain with compound 14
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ...
Authors:Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
Deposit date:2021-08-11
Release date:2021-11-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7RSP
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BU of 7rsp by Molmil
Structure of the VPS34 kinase domain with compound 14
Descriptor: (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3
Authors:Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
Deposit date:2021-08-11
Release date:2021-11-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7RSV
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BU of 7rsv by Molmil
Structure of the VPS34 kinase domain with compound 5
Descriptor: (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ...
Authors:Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
Deposit date:2021-08-11
Release date:2021-11-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022

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