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PDB: 7 results

6XDB
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BU of 6xdb by Molmil
Crystal structure of IRE1a in complex with G-6904
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Wallweber, H.A, Weiru, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
7SEG
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BU of 7seg by Molmil
Crystal structure of the complex of CD16A bound by an anti-CD16A Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Kiefer, J.R, Wallweber, H.A, Polson, A.G.
Deposit date:2021-09-30
Release date:2021-11-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.156 Å)
Cite:A BCMA/CD16A bispecific innate cell engager for the treatment of multiple myeloma.
Leukemia, 36, 2022
4WPF
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BU of 4wpf by Molmil
Crystal structure of RORc in complex with a phenyl sulfonamide agonist
Descriptor: N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide, Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS
Authors:Kiefer, J.R, Wallweber, H.A, de Leon Boenig, G, Hymowitz, S.G.
Deposit date:2014-10-18
Release date:2015-01-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.202 Å)
Cite:Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Acs Med.Chem.Lett., 6, 2015
7RSJ
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BU of 7rsj by Molmil
Structure of the VPS34 kinase domain with compound 14
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ...
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 (1.881 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7RSP
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BU of 7rsp by Molmil
Structure of the VPS34 kinase domain with compound 14
Descriptor: (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-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 (1.67 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7RSV
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BU of 7rsv by Molmil
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
8UVL
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BU of 8uvl by Molmil
Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site
Descriptor: 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A.
Deposit date:2023-11-03
Release date:2024-05-29
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024

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