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8Q6F	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 Method: X-RAY DIFFRACTION (1.506 Å) Cite: Covalent targeting of non-cysteine residues in PI4KIII beta. Rsc Chem Biol, 4, 2023
8Q6G	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 Method: X-RAY DIFFRACTION (1.541 Å) Cite: Covalent targeting of non-cysteine residues in PI4KIII beta. Rsc Chem Biol, 4, 2023
8Q6H	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 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Covalent targeting of non-cysteine residues in PI4KIII beta. Rsc Chem Biol, 4, 2023
6GL3	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	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: 2016-12-28 Method: X-RAY DIFFRACTION (3.2 Å) Cite: Molecular insights into the membrane-associated phosphatidylinositol 4-kinase II alpha. Nat Commun, 5, 2014
4HNE	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
2A5U	Crystal Structure of human PI3Kgamma complexed with AS605240 Descriptor: (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit, gamma isoform Authors: Camps, M, Ruckle, T, Ji, H, Ardissone, V, Rintelen, F, Shaw, J, Ferrandi, C, Chabert, C, Gillieron, C, Francon, B, Martin, T, Gretener, D, Perrin, D, Leroy, D, Vitte, P.-A, Hirsch, E, Wymann, M.P, Cirillo, R, Schwarz, M.K, Rommel, C. Deposit date: 2005-07-01 Release date: 2005-09-20 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Blockade of PI3Kgamma suppresses joint inflammation and damage in mouse models of rheumatoid arthritis NAT.MED. (N.Y.), 11, 2005
2A4Z	Crystal Structure of human PI3Kgamma complexed with AS604850 Descriptor: (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit, gamma isoform Authors: Camps, M, Ruckle, T, Ji, H, Ardissone, V, Rintelen, F, Shaw, J, Ferrandi, C, Chabert, C, Gillieron, C, Francon, B, Martin, T, Gretener, D, Perrin, D, Leroy, D, Vitte, P.-A, Hirsch, E, Wymann, M.P, Cirillo, R, Schwarz, M.K, Rommel, C. Deposit date: 2005-06-30 Release date: 2005-09-20 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Blockade of PI3Kgamma suppresses joint inflammation and damage in mouse models of rheumatoid arthritis NAT.MED. (N.Y.), 11, 2005
4V0I	Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta Descriptor: 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM Authors: Robinson, D, Bertrand, T, Carry, J.C, Halley, F, Karlsson, A, Mathieu, M, Minoux, H, Perrin, M.A, Robert, B, Schio, L, Sherman, W. Deposit date: 2014-09-16 Release date: 2015-09-30 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.54 Å) Cite: Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications. J.Chem.Inf.Model., 56, 2016
3L54	Structure of Pi3K gamma with inhibitor Descriptor: 6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION Authors: Elkins, P.A, Smallwood, A.M. Deposit date: 2009-12-21 Release date: 2010-06-30 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Discovery of GSK2126458, a Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin. ACS Med Chem Lett, 1, 2010
6EZ6	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
4XX5	Structure of PI3K gamma in complex with an inhibitor Descriptor: N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Authors: Collier, P.N, Messersmith, D, Le Tiran, A, Bandarage, U.K, Boucher, C, Come, J, Cottrell, K.M, Damagnez, V, Doran, J.D, Griffith, J.P, Khare-Pandit, S, Krueger, E.B, Ledeboer, M.W, Ledford, B, Liao, Y, Mahajan, S, Moody, C.S, Wang, T, Xu, J, Aronov, A.M. Deposit date: 2015-01-29 Release date: 2015-08-05 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.76 Å) Cite: Structure of PI3K gamma in complex with an inhibitor To Be Published
3L08	Structure of Pi3K gamma with a potent inhibitor: GSK2126458 Descriptor: 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION Authors: Elkins, P.A, Marrero, E.M. Deposit date: 2009-12-09 Release date: 2010-06-23 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Discovery of GSK2126458, a Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin. ACS Med Chem Lett, 1, 2010
4XZ4	Structure of PI3K gamma in complex with an inhibitor Descriptor: N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Authors: Collier, P.N, Messersmith, D, Le Tiran, A, Bandarage, U.K, Boucher, C, Come, J, Cottrell, K.M, Damagnez, V, Doran, J.D, Griffith, J.P, Khare-Pandit, S, Krueger, E.B, Ledeboer, M.W, Ledford, B, Liao, Y, Mahajan, S, Moody, C.S, Wang, T, Xu, J, Aronov, A.M. Deposit date: 2015-02-03 Release date: 2016-02-03 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structure of PI3K gamma in complex with an inhibitor To Be Published
6I3U	Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models Descriptor: 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one, Phosphatidylinositol 3-kinase catalytic subunit type 3 Authors: Leonard, P.M. Deposit date: 2018-11-07 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.09 Å) Cite: Optimization of Potent and Selective Ataxia Telangiectasia-Mutated Inhibitors Suitable for a Proof-of-Concept Study in Huntington's Disease Models. J.Med.Chem., 62, 2019
6IG9	Tra1 subunit from Saccharomyces cerevisiae SAGA complex Descriptor: Transcription-associated protein 1 Authors: Zheng, X.D, Liu, G.C, Guan, H.P, Li, H.T. Deposit date: 2018-09-25 Release date: 2019-05-15 Last modified: 2024-03-27 Method: ELECTRON MICROSCOPY (4.6 Å) Cite: Architecture ofSaccharomyces cerevisiaeSAGA complex. Cell Discov, 5, 2019
6EYZ	PI3 kinase delta in complex with 4-Fluorophenyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate Descriptor: 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Authors: Convery, M.A, Campos, S, Dalton, S.E. Deposit date: 2017-11-13 Release date: 2017-12-20 Last modified: 2018-01-31 Method: X-RAY DIFFRACTION (2.2 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
4TUU	Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design Descriptor: 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: 2014-06-24 Release date: 2014-08-06 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.64 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
4TV3	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
8BH3	DNA-PK Ku80 mediated dimer bound to PAXX Descriptor: DNA (25-MER), DNA (26-MER), DNA (27-MER), ... Authors: Hardwick, S.W, Chaplin, A.K. Deposit date: 2022-10-28 Release date: 2023-06-07 Last modified: 2024-07-24 Method: ELECTRON MICROSCOPY (4.55 Å) Cite: PAXX binding to the NHEJ machinery explains functional redundancy with XLF. Sci Adv, 9, 2023
8BHV	DNA-PK XLF mediated dimer bound to PAXX Descriptor: DNA (24-MER), DNA (26-MER), DNA (27-MER), ... Authors: Hardwick, S.W, Chaplin, A.K. Deposit date: 2022-11-01 Release date: 2023-06-07 Last modified: 2024-07-24 Method: ELECTRON MICROSCOPY (4.51 Å) Cite: PAXX binding to the NHEJ machinery explains functional redundancy with XLF. Sci Adv, 9, 2023
8BHY	DNA-PK Ku80 mediated dimer bound to PAXX and XLF Descriptor: DNA (25-MER), DNA (26-MER), DNA (27-MER), ... Authors: Hardwick, S.W, Chaplin, A.K. Deposit date: 2022-11-01 Release date: 2023-06-07 Last modified: 2024-07-24 Method: ELECTRON MICROSCOPY (5.33 Å) Cite: PAXX binding to the NHEJ machinery explains functional redundancy with XLF. Sci Adv, 9, 2023
2CHX	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
6XRL	Crystal structure of human PI3K-gamma in complex with inhibitor IPI-549 Descriptor: 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION Authors: Walker, N.P, Jeffrey, J.L. Deposit date: 2020-07-13 Release date: 2020-09-16 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.99 Å) Cite: Discovery of Potent and Selective PI3K gamma Inhibitors. J.Med.Chem., 63, 2020
2CHZ	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

 

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