7RSV
 
 | | Structure of the VPS34 kinase domain with compound 5 | | Descriptor: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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6G4Y
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a | | Descriptor: | 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Hole, A.J, Hymowitz, S.G, McEwan, P.A. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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6G4Z
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f | | Descriptor: | 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14 | | Authors: | Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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6AUD
 | | 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
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5T8Q
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5T8F
 | | p110delta/p85alpha with taselisib (GDC-0032) | | Descriptor: | 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Moertl, M, Steinbacher, S, Eigenbrot, C. | | Deposit date: | 2016-09-07 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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5T8O
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3 | | Descriptor: | 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Smith, M.A, McEwan, P, Hymowitz, S.G. | | Deposit date: | 2016-09-08 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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5T8P
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2 | | Descriptor: | 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Smith, M.A, McEwan, P.A. | | Deposit date: | 2016-09-08 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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7SZR
 | | NIK bound to inhibitor G02792917 | | Descriptor: | 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Liau, N.P.D, Hymowitz, S.G. | | Deposit date: | 2021-11-29 | | Release date: | 2023-06-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
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7UJD
 | | PSMD2 Structure bound to MC1 and Fab8/14 | | Descriptor: | 26S proteasome non-ATPase regulatory subunit 2, ACY-PHE-PRO-ASP-VAL-SAR-LEU-HIS-ARG-TYR-TRP-GLY-TRP-ASP-CYS-GLY-NH2, Fab 14 HC CDRs, ... | | Authors: | Johnson, M.C, Bashore, C, Ciferri, C, Dueber, E.C. | | Deposit date: | 2022-03-30 | | Release date: | 2023-01-11 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Targeted degradation via direct 26S proteasome recruitment.
Nat.Chem.Biol., 19, 2023
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7UIH
 | | PSMD2 Structure | | Descriptor: | 26S proteasome non-ATPase regulatory subunit 2, Fab 14 HC CDRs, Fab 14 LC CDRs, ... | | Authors: | Johnson, M.C, Bashore, C, Ciferri, C, Dueber, E.C. | | Deposit date: | 2022-03-29 | | Release date: | 2023-01-11 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Targeted degradation via direct 26S proteasome recruitment.
Nat.Chem.Biol., 19, 2023
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7R9W
 | | LC3A in complex with Fragment 1-1 | | Descriptor: | 4-phenoxybenzoic acid, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A | | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
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7R9Z
 | | LC3A in complex with Fragment 2-3 | | Descriptor: | (5-fluoro-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
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7RA0
 | | LC3A in complex with Fragment 2-10 | | Descriptor: | (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
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8ETR
 | | CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | | Descriptor: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Murray, J.M, Johnson, M.C. | | Deposit date: | 2022-10-17 | | Release date: | 2022-11-02 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor.
J.Med.Chem., 65, 2022
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4G3F
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4G3C
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4G3G
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4G3E
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4G3D
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