5DXU
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![BU of 5dxu by Molmil](/molmil-images/mine/5dxu) | p110delta/p85alpha with GDC-0326 | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | Deposit date: | 2015-09-23 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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7LT3
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![BU of 7lt3 by Molmil](/molmil-images/mine/7lt3) | NHEJ Long-range synaptic complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (30-MER), DNA (31-MER), ... | Authors: | He, Y, Chen, S. | Deposit date: | 2021-02-18 | Release date: | 2021-04-14 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Structural basis of long-range to short-range synaptic transition in NHEJ. Nature, 593, 2021
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5DXH
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![BU of 5dxh by Molmil](/molmil-images/mine/5dxh) | p110alpha/p85alpha with compound 5 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | Deposit date: | 2015-09-23 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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7LM2
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![BU of 7lm2 by Molmil](/molmil-images/mine/7lm2) | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 3C | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | Authors: | Lesburg, C.A, Augustin, M. | Deposit date: | 2021-02-05 | Release date: | 2021-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3K delta Immunomodulators. J.Med.Chem., 64, 2021
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5DXT
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![BU of 5dxt by Molmil](/molmil-images/mine/5dxt) | p110alpha with GDC-0326 | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | Deposit date: | 2015-09-23 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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5ENN
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![BU of 5enn by Molmil](/molmil-images/mine/5enn) | The crystal structure of Human VPS34 in complex with a selective and potent inhibitor | Descriptor: | 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | Authors: | Kearney, E.P. | Deposit date: | 2015-11-09 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Potent, selective, and orally bioavailable inhibitors of VPS34 provide chemical tools to modulate autophagy in vivo To Be Published
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7LQ1
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![BU of 7lq1 by Molmil](/molmil-images/mine/7lq1) | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28 | Descriptor: | CHLORIDE ION, N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Lesburg, C.A, Augustin, M. | Deposit date: | 2021-02-12 | Release date: | 2022-02-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Discovery of a new series of PI3K-delta inhibitors from Virtual Screening. Bioorg.Med.Chem.Lett., 42, 2021
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5EUT
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![BU of 5eut by Molmil](/molmil-images/mine/5eut) | |
7MEZ
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![BU of 7mez by Molmil](/molmil-images/mine/7mez) | Structure of the phosphoinositide 3-kinase p110 gamma (PIK3CG) p101 (PIK3R5) complex | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, Phosphoinositide 3-kinase regulatory subunit 5 | Authors: | Burke, J.E, Dalwadi, U, Rathinaswamy, M.K, Yip, C.K. | Deposit date: | 2021-04-08 | Release date: | 2021-07-14 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Structure of the phosphoinositide 3-kinase (PI3K) p110 gamma-p101 complex reveals molecular mechanism of GPCR activation. Sci Adv, 7, 2021
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7NFC
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![BU of 7nfc by Molmil](/molmil-images/mine/7nfc) | Cryo-EM structure of NHEJ super-complex (dimer) | Descriptor: | DNA (27-MER), DNA (28-MER), DNA ligase 4, ... | Authors: | Chaplin, A.K, Hardwick, S.W, Kefala Stavridi, A, Chirgadze, D.Y, Blundell, T.L. | Deposit date: | 2021-02-05 | Release date: | 2021-08-18 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.14 Å) | Cite: | Cryo-EM of NHEJ supercomplexes provides insights into DNA repair. Mol.Cell, 81, 2021
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7NFE
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![BU of 7nfe by Molmil](/molmil-images/mine/7nfe) | Cryo-EM structure of NHEJ super-complex (monomer) | Descriptor: | DNA (5'-D(P*AP*AP*TP*AP*AP*AP*CP*TP*AP*AP*AP*AP*AP*CP*TP*AP*TP*TP*AP*TP*TP*AP*TP*G)-3'), DNA (5'-D(P*TP*AP*AP*TP*AP*AP*TP*AP*GP*TP*TP*TP*TP*TP*AP*GP*TP*TP*TP*AP*TP*TP*AP*G)-3'), DNA ligase 4, ... | Authors: | Chaplin, A.K, Hardwick, S.W, Kefala Stavridi, A, Chirgadze, D.Y, Blundell, T.L. | Deposit date: | 2021-02-06 | Release date: | 2021-08-18 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.29 Å) | Cite: | Cryo-EM of NHEJ supercomplexes provides insights into DNA repair. Mol.Cell, 81, 2021
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7NI4
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![BU of 7ni4 by Molmil](/molmil-images/mine/7ni4) | Human ATM kinase domain with bound M4076 inhibitor | Descriptor: | 8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoranyl-5-methoxy-pyridin-4-yl)-7-methoxy-3-methyl-imidazo[4,5-c]quinolin-2-one, Serine-protein kinase ATM, ZINC ION | Authors: | Stakyte, K, Rotheneder, M. | Deposit date: | 2021-02-11 | Release date: | 2021-09-01 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Molecular basis of human ATM kinase inhibition. Nat.Struct.Mol.Biol., 28, 2021
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7NI5
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![BU of 7ni5 by Molmil](/molmil-images/mine/7ni5) | Human ATM kinase with bound inhibitor KU-55933 | Descriptor: | 2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one, Serine-protein kinase ATM, ZINC ION | Authors: | Bartho, J.D, Stakyte, K, Rotheneder, M, Lammens, K, Hopfner, K.P. | Deposit date: | 2021-02-11 | Release date: | 2021-09-01 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.78 Å) | Cite: | Molecular basis of human ATM kinase inhibition. Nat.Struct.Mol.Biol., 28, 2021
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7NI6
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![BU of 7ni6 by Molmil](/molmil-images/mine/7ni6) | Human ATM kinase with bound ATPyS | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Serine-protein kinase ATM, ... | Authors: | Stakyte, K, Rotheneder, M, Lammens, K, Bartho, J.D. | Deposit date: | 2021-02-11 | Release date: | 2021-09-01 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Molecular basis of human ATM kinase inhibition. Nat.Struct.Mol.Biol., 28, 2021
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5EDS
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![BU of 5eds by Molmil](/molmil-images/mine/5eds) | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | Descriptor: | 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-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: | 2015-10-21 | Release date: | 2015-12-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors. J.Med.Chem., 59, 2016
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7MLK
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![BU of 7mlk by Molmil](/molmil-images/mine/7mlk) | Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | Descriptor: | 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Krake, S.H, Martinez, P.D.G, Poggi, M.L, Ferreira, M.S, Aguiar, A.C.C, Souza, G.E, Wenlock, M, Jones, B, Steinbrecher, T, Day, T, McPhail, J, Burke, J, Yeo, T, Mok, S, Uhlemann, A.C, Fidock, D.A, Chen, P, Grodsky, N, Deng, Y.L, Guido, R.V.C, Campbell, S.F, Willis, P.A, Dias, L.C. | Deposit date: | 2021-04-28 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity To Be Published
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5G55
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![BU of 5g55 by Molmil](/molmil-images/mine/5g55) | 3-Quinoline Carboxamides inhibitors of Pi3K | Descriptor: | 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | Authors: | Edman, K, Phillips, C. | Deposit date: | 2016-05-20 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (Atm) Kinase. J.Med.Chem., 59, 2016
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7OIL
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![BU of 7oil by Molmil](/molmil-images/mine/7oil) | mPI3Kd in complex with compound 58 | Descriptor: | 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | Authors: | Petersen, J. | Deposit date: | 2021-05-11 | Release date: | 2021-07-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma. J.Med.Chem., 64, 2021
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7OI4
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![BU of 7oi4 by Molmil](/molmil-images/mine/7oi4) | mPI3Kd in complex with compound 12 | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J. | Deposit date: | 2021-05-11 | Release date: | 2021-07-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma. J.Med.Chem., 64, 2021
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6YKG
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![BU of 6ykg by Molmil](/molmil-images/mine/6ykg) | |
6ZFP
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![BU of 6zfp by Molmil](/molmil-images/mine/6zfp) | Cryo-EM structure of DNA-PKcs (State 2) | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs,DNA-PKcs | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | Deposit date: | 2020-06-17 | Release date: | 2020-10-21 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair. Nat.Struct.Mol.Biol., 28, 2021
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6ZH6
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![BU of 6zh6 by Molmil](/molmil-images/mine/6zh6) | Cryo-EM structure of DNA-PKcs:Ku80ct194 | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs, X-ray repair cross-complementing protein 5 | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | Deposit date: | 2020-06-21 | Release date: | 2020-10-21 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.93 Å) | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair. Nat.Struct.Mol.Biol., 28, 2021
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6ZH4
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![BU of 6zh4 by Molmil](/molmil-images/mine/6zh4) | Cryo-EM structure of DNA-PKcs (State 3) | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | Deposit date: | 2020-06-20 | Release date: | 2020-10-21 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair. Nat.Struct.Mol.Biol., 28, 2021
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6Z3A
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![BU of 6z3a by Molmil](/molmil-images/mine/6z3a) | Mec1-Ddc2 (wild-type) in complex with AMP-PNP | Descriptor: | DNA damage checkpoint protein LCD1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase MEC1, ... | Authors: | Yates, L.A, Zhang, X. | Deposit date: | 2020-05-19 | Release date: | 2020-11-11 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Mechanism of auto-inhibition and activation of Mec1 ATR checkpoint kinase. Nat.Struct.Mol.Biol., 28, 2021
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6Z2W
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![BU of 6z2w by Molmil](/molmil-images/mine/6z2w) | Mec1-Ddc2 (F2244L mutant) in complex with Mg AMP-PNP | Descriptor: | DNA damage checkpoint protein LCD1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Yates, L.A, Zhang, X. | Deposit date: | 2020-05-18 | Release date: | 2020-11-11 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.82 Å) | Cite: | Mechanism of auto-inhibition and activation of Mec1 ATR checkpoint kinase. Nat.Struct.Mol.Biol., 28, 2021
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