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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
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
5JHA
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BU of 5jha by Molmil
Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
Authors:Burke, J.E, Inglis, A.J, Williams, R.L.
Deposit date:2016-04-20
Release date:2017-03-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
3TL5
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BU of 3tl5 by Molmil
Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer
Descriptor: (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2011-08-29
Release date:2011-11-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.788 Å)
Cite:Discovery of a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor (GDC-0980) for the Treatment of Cancer.
J.Med.Chem., 54, 2011
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
6XRL
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BU of 6xrl by Molmil
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
5OQ4
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BU of 5oq4 by Molmil
PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology
Descriptor: 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Williams, R.L, Zhang, X.
Deposit date:2017-08-10
Release date:2017-09-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology.
J. Med. Chem., 60, 2017
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
1HE8
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BU of 1he8 by Molmil
Ras G12V - PI 3-kinase gamma complex
Descriptor: MAGNESIUM ION, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT, GAMMA ISOFORM, ...
Authors:Pacold, M.E, Suire, S, Perisic, O, Lara-Gonzalez, S, Davis, C.T, Hawkins, P.T, Walker, E.H, Stephens, L, Eccleston, J.F, Williams, R.L.
Deposit date:2000-11-20
Release date:2001-01-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure and Functional Analysis of Ras Binding to its Effector Phosphoinositide 3-Kinase Gamma
Cell(Cambridge,Mass.), 103, 2000
7BL1
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BU of 7bl1 by Molmil
human complex II-BATS bound to membrane-attached Rab5a-GTP
Descriptor: Beclin-1, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Tremel, S, Morado, D.R, Kovtun, O, Williams, R.L, Briggs, J.A.G, Munro, S, Ohashi, Y, Bertram, J, Perisic, O.
Deposit date:2021-01-17
Release date:2021-03-03
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (9.8 Å)
Cite:Structural basis for VPS34 kinase activation by Rab1 and Rab5 on membranes.
Nat Commun, 12, 2021
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
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
4BFR
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BU of 4bfr by Molmil
Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers
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 S SUBUNIT BETA ISOFORM
Authors:Certal, V, Carry, J.C, Halley, F, Virone-Oddos, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Karlsson, A, Charrier, V, Delorme, C, Rak, A, Abecassis, P.Y, Amara, C, Vincent, L, Bonnevaux, H, Nicolas, J.P, Mathieu, M, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Perrin, M.A, Perron, S, Monget, S, Gruss-Leleu, F, Doerflinger, G, Guizani, H, Brollo, M, Delbarre, L, Bertin, L, Richepin, P, Loyau, V, Garcia-Echeverria, C, Lengauer, C, Schio, L.
Deposit date:2013-03-22
Release date:2014-01-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
J.Med.Chem., 57, 2014
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
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
4DK5
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BU of 4dk5 by Molmil
Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor
Descriptor: 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2012-02-03
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases.
J.Med.Chem., 55, 2012
4XE0
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BU of 4xe0 by Molmil
Idelalisib bound to the p110 subunit of PI3K delta
Descriptor: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J.R, Villasenor, A.
Deposit date:2014-12-20
Release date:2015-02-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.434 Å)
Cite:Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
J.Biol.Chem., 290, 2015
7Z61
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BU of 7z61 by Molmil
Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18)
Descriptor: 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Goldberg, F.W, Ting, A.K.T, Schimpl, M.
Deposit date:2022-03-10
Release date:2022-07-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.738 Å)
Cite:Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8 H -purin-8-one Inhibitors of DNA-PK.
Acs Med.Chem.Lett., 13, 2022
7Z75
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BU of 7z75 by Molmil
PI3KC2a core in complex with PITCOIN3
Descriptor: 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ...
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2022-03-15
Release date:2022-08-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
7Z74
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BU of 7z74 by Molmil
PI3KC2a core in complex with PITCOIN2
Descriptor: 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2022-03-15
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
5KC2
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BU of 5kc2 by Molmil
Negative stain structure of Vps15/Vps34 complex
Descriptor: Phosphatidylinositol 3-kinase VPS34, Serine/threonine-protein kinase VPS15
Authors:Kirsten, M.L, Zhang, L, Ohashi, Y, Perisic, O, Williams, R.L, Sachse, C.
Deposit date:2016-06-04
Release date:2016-10-05
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (28 Å)
Cite:Characterization of Atg38 and NRBF2, a fifth subunit of the autophagic Vps34/PIK3C3 complex.
Autophagy, 12, 2016
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
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
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
5KAE
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BU of 5kae by Molmil
Crystal structure of human PI3K-gamma in complex with quinoline-containing inhibitor 5g
Descriptor: 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2016-06-01
Release date:2017-06-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery and in vivo evaluation of the potent and selective PI3K-delta inhibitors AM-0687 and AM-1430
To Be Published

221051

數據於2024-06-12公開中

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