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2ENQ
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BU of 2enq by Molmil
Solution structure of the C2 domain from human PI3-kinase p110 subunit alpha
Descriptor: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Endo, H, Nagashima, T, Yoshida, M, Hayashi, F, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2007-03-28
Release date:2008-04-01
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution structure of the C2 domain from human PI3-kinase p110 subunit alpha
To be Published
5M6U
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HUMAN PI3KDELTA IN COMPLEX WITH LASW1579
Descriptor: 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A.
Deposit date:2016-10-26
Release date:2017-02-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
2A5U
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BU of 2a5u by Molmil
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
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
8OW2
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BU of 8ow2 by Molmil
Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938
Descriptor: 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L.
Deposit date:2023-04-26
Release date:2023-05-24
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
2A4Z
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BU of 2a4z by Molmil
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
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
4V0I
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BU of 4v0i by Molmil
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
2WXF
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BU of 2wxf by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with PIK-39.
Descriptor: 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
2WXO
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BU of 2wxo by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with AS5.
Descriptor: N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
3L54
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BU of 3l54 by Molmil
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
5XGJ
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BU of 5xgj by Molmil
Crystal structure of PI3K complex with an inhibitor
Descriptor: 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
Authors:Song, K, Yang, X, Zhao, Y, Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Crystal structure of PI3K complex with an inhibitor
To Be Published
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
4XX5
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BU of 4xx5 by Molmil
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
5XGH
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BU of 5xgh by Molmil
Crystal structure of PI3K complex with an inhibitor
Descriptor: 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Song, K, Yang, X, Zhao, Y, Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:New Insights into PI3K Inhibitor Design using X-ray Structures of PI3K alpha Complexed with a Potent Lead Compound.
Sci Rep, 7, 2017
3L08
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BU of 3l08 by Molmil
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
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BU of 4xz4 by Molmil
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
6EYZ
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BU of 6eyz by Molmil
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
6DGT
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BU of 6dgt by Molmil
Selective PI3K beta inhibitor bound to PI3K delta
Descriptor: 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J, Villasenor, A, McGrath, M.
Deposit date:2018-05-18
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.601 Å)
Cite:Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
4TUU
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BU of 4tuu by Molmil
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
5XGI
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BU of 5xgi by Molmil
Crystal structure of PI3K complex with an inhibitor
Descriptor: 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, GLYCEROL, HEXAETHYLENE GLYCOL, ...
Authors:Song, K, Yang, X, Zhao, Y, Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Crystal structure of PI3K complex with an inhibitor
To Be Published
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
6C1S
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BU of 6c1s by Molmil
Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile
Authors:Jacobs, M.D, Griffin, J.P.
Deposit date:2018-01-05
Release date:2018-06-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS).
J. Med. Chem., 61, 2018
6AUD
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BU of 6aud by Molmil
PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine
Descriptor: 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Ultsch, M.
Deposit date:2017-08-31
Release date:2017-11-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.015 Å)
Cite:Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8, 2017
6ZAA
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BU of 6zaa by Molmil
PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide
Descriptor: 4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Convery, M.A, Hardy, C.J, Spencer, J.A, Rowland, P.
Deposit date:2020-06-05
Release date:2020-07-15
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.
Acs Med.Chem.Lett., 11, 2020

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數據於2024-09-18公開中

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