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7K6N
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Crystal structure of PI3Kalpha selective Inhibitor 11-1575
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
Authors:Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
Deposit date:2020-09-21
Release date:2021-01-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
7K6M
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BU of 7k6m by Molmil
Crystal structure of PI3Kalpha selective Inhibitor PF-06843195
Descriptor: 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
Deposit date:2020-09-21
Release date:2021-01-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.413 Å)
Cite:Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
7JX0
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NVS-PI3-4 bound to the PI3Kg catalytic subunit p110 gamma
Descriptor: N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Burke, J.E, Rathinaswamy, M.K, Harris, N.J.
Deposit date:2020-08-26
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
7JWZ
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IPI-549 bound to the PI3Kg catalytic subunit p110 gamma
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
Authors:Burke, J.E, Rathinaswamy, M.K, Harris, N.J.
Deposit date:2020-08-26
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
7JWE
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Gedatolisib bound to the PI3Kg catalytic subunit p110 gamma
Descriptor: Gedatolisib, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Burke, J.E, Rathinaswamy, M.K, Harris, N.J.
Deposit date:2020-08-25
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
7JIU
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BU of 7jiu by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F
Descriptor: (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Lesburg, C.A, Augustin, M.
Deposit date:2020-07-23
Release date:2021-06-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
7JIS
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HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F
Descriptor: (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.
Deposit date:2020-07-23
Release date:2020-12-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
7BL1
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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
7BI9
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BU of 7bi9 by Molmil
PI3KC2a core in complex with PIK90
Descriptor: 1,2-ETHANEDIOL, N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha,Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
7BI6
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BU of 7bi6 by Molmil
PI3KC2a core in complex with ATP
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
7BI4
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BU of 7bi4 by Molmil
PI3KC2a core apo
Descriptor: 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha,Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
7BI2
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BU of 7bi2 by Molmil
PI3KC2aDeltaN and DeltaC-C2
Descriptor: 1,2-ETHANEDIOL, 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one, IODIDE ION, ...
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
6ZAD
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BU of 6zad by Molmil
PI3K Delta in complex with methoxymethyloxathiatetraazatetracyclodocosahexaenedione
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, methoxymethyloxathiatetraazatetracyclodocosahexaenedione
Authors:Convery, M.A, Hardy, C.J, Spencer, J.A, Rowland, P.
Deposit date:2020-06-05
Release date:2020-07-29
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.
Acs Med.Chem.Lett., 11, 2020
6ZAC
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BU of 6zac by Molmil
PI3K Delta in complex with [(dimethylamino)methyldihydrobenzoxazin2methoxypyridinyl]methanesulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide
Authors:Convery, M.A, Hardy, C.J, Spencer, J.A, Rowland, P.
Deposit date:2020-06-05
Release date:2020-07-01
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.
Acs Med.Chem.Lett., 11, 2020
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:2021-09-29
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
6XRN
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BU of 6xrn by Molmil
Crystal structure of human PI3K-gamma in complex with Compound 17
Descriptor: 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Walker, N.P, Jeffrey, J.L.
Deposit date:2020-07-13
Release date:2021-11-03
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase gamma (PI3K gamma ).
J.Med.Chem., 65, 2022
6XRM
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BU of 6xrm by Molmil
Crystal structure of human PI3K-gamma in complex with Compound 4
Descriptor: 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, 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 (2.88 Å)
Cite:Discovery of Potent and Selective PI3K gamma Inhibitors.
J.Med.Chem., 63, 2020
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
6TNS
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BU of 6tns by Molmil
PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide
Descriptor: 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K.
Deposit date:2019-12-10
Release date:2020-01-01
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
6TNR
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BU of 6tnr by Molmil
PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide
Authors:Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K.
Deposit date:2019-12-10
Release date:2020-01-01
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
6T3C
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BU of 6t3c by Molmil
Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648
Descriptor: 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E.
Deposit date:2019-10-10
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
6T3B
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Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4)
Descriptor: 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E.
Deposit date:2019-10-10
Release date:2020-01-01
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
6Q74
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PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide
Authors:Convery, M.A, Rowland, P, Down, K, Barton, N.
Deposit date:2018-12-12
Release date:2018-12-26
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
6Q73
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PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide
Authors:Convery, M.A, Rowland, P, Down, K, Barton, N.
Deposit date:2018-12-12
Release date:2018-12-26
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
6Q6Y
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PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide
Authors:Convery, M.A, Rowland, P, Down, K, Barton, N.
Deposit date:2018-12-12
Release date:2018-12-26
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018

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