4PO6
 
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5KDT
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE0723 | | Descriptor: | (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-06-08 | | Release date: | 2016-07-13 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J. Med. Chem., 59, 2016
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5KCJ
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE6901 | | Descriptor: | 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-06-06 | | Release date: | 2016-07-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5TPA
 | | Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500) | | Descriptor: | (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile, GLUTAMIC ACID, GLYCINE, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-10-20 | | Release date: | 2016-11-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
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5TP9
 | | Structure of the human GluN1/GluN2A LBD in complex with compound 2 (GNE9178) | | Descriptor: | 7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-10-20 | | Release date: | 2016-11-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
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5H8Q
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE8324 | | Descriptor: | 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8N
 | | Structure of the human GluN1/GluN2A LBD in complex with NAM | | Descriptor: | 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide, CALCIUM ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5I2K
 | | Structure of the human GluN1/GluN2A LBD in complex with 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 19) | | Descriptor: | 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, GLUTAMIC ACID, GLYCINE, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-02-09 | | Release date: | 2016-03-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
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5H8H
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE3419 | | Descriptor: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8F
 | | Structure of the apo human GluN1/GluN2A LBD | | Descriptor: | GLUTAMIC ACID, GLYCEROL, GLYCINE, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8S
 | | Structure of the human GluA2 LBD in complex with GNE3419 | | Descriptor: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, CACODYLATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5I2N
 | | Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-02-09 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
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5IXD
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6E2P
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5IXI
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1XU1
 | | The crystal structure of APRIL bound to TACI | | Descriptor: | NICKEL (II) ION, Tumor necrosis factor ligand superfamily member 13, Tumor necrosis factor receptor superfamily member 13B | | Authors: | Hymowitz, S.G, Patel, D.R, Wallweber, H.J.A, Runyon, S, Yan, M, Yin, J, Shriver, S.K, Gordon, N.C, Pan, B, Skelton, N.J, Kelley, R.F, Starovasnik, M.A. | | Deposit date: | 2004-10-25 | | Release date: | 2004-11-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of APRIL-receptor complexes: Like BCMA, TACI employs only a single cysteine-rich domain for high-affinity ligand binding
J.Biol.Chem., 280, 2005
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1XU2
 | | The crystal structure of APRIL bound to BCMA | | Descriptor: | NICKEL (II) ION, Tumor necrosis factor ligand superfamily member 13, Tumor necrosis factor receptor superfamily member 17 | | Authors: | Hymowitz, S.G, Patel, D.R, Wallweber, H.J.A, Runyon, S, Yan, M, Yin, J, Shriver, S.K, Gordon, N.C, Pan, B, Skelton, N.J, Kelley, R.F, Starovasnik, M.A. | | Deposit date: | 2004-10-25 | | Release date: | 2004-11-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structures of APRIL-receptor complexes: Like BCMA, TACI employs only a single cysteine-rich domain for high-affinity ligand binding
J.Biol.Chem., 280, 2005
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8EXL
 | | Crystal structure of PI3K-alpha in complex with taselisib | | 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 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXO
 | | Crystal structure of PI3K-alpha in complex with compound 19 | | Descriptor: | 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXU
 | | Crystal structure of PI3K-alpha in complex with compound 30 | | Descriptor: | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXV
 | | Crystal structure of PI3K-alpha in complex with compound 32 | | Descriptor: | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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1TW6
 | | Structure of an ML-IAP/XIAP chimera bound to a 9mer peptide derived from Smac | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing protein 7, ... | | Authors: | Franklin, M.C, Vucic, D, Wallweber, H.J.A, Das, K, Shin, H, Elliott, L.O, Kadkhodayan, S, Deshayes, K, Salvesen, G.S, Fairbrother, W.J. | | Deposit date: | 2004-06-30 | | Release date: | 2004-11-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.713 Å) | | Cite: | Engineering ML-IAP to produce an extraordinarily potent caspase 9 inhibitor: implications for Smac-dependent anti-apoptotic activity of ML-IAP
Biochem.J., 385, 2005
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