5H8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h8h by Molmil](/molmil-images/mine/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: | 2023-09-27 | 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
|
|
5KCJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kcj by Molmil](/molmil-images/mine/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 | 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
|
|
5TP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tp9 by Molmil](/molmil-images/mine/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: | 2017-02-08 | 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
|
|
6URC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6urc by Molmil](/molmil-images/mine/6urc) | Crystal structure of IRE1a in complex with compound 18 | Descriptor: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide, GLYCEROL, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H.H, Wang, W. | Deposit date: | 2019-10-23 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Disruption of IRE1 alpha through its kinase domain attenuates multiple myeloma. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
5TPA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tpa by Molmil](/molmil-images/mine/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: | 2017-02-01 | 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
|
|
6W3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w3c by Molmil](/molmil-images/mine/6w3c) | Structure of phosphorylated apo IRE1 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H, Mortara, K, Ferri, E, Wang, W, Rudolph, J. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
|
|
8T59
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t59 by Molmil](/molmil-images/mine/8t59) | Crystal structure of Para.09 bound to TREM2 | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Para.09 heavy chain, ... | Authors: | Wallweber, H, Hsu, P.L. | Deposit date: | 2023-06-12 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Rapid affinity optimization of an anti-TREM2 clinical lead antibody by cross-lineage immune repertoire mining To Be Published
|
|
6XDB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xdb by Molmil](/molmil-images/mine/6xdb) | 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
|
|
4PO6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4po6 by Molmil](/molmil-images/mine/4po6) | |
6W3B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w3b by Molmil](/molmil-images/mine/6w3b) | Structure of apo unphosphorylated IRE1 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H, Mortara, K, Ferri, E, Rudolph, J, Wang, W. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
|
|
5H8Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h8q by Molmil](/molmil-images/mine/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
|
|
5H8F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h8f by Molmil](/molmil-images/mine/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: | 2023-09-27 | 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
|
|
5H8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h8s by Molmil](/molmil-images/mine/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
|
|
5H8N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h8n by Molmil](/molmil-images/mine/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
|
|
5I2N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i2n by Molmil](/molmil-images/mine/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
|
|
5KDT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kdt by Molmil](/molmil-images/mine/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
|
|
5I2K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i2k by Molmil](/molmil-images/mine/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: | 2023-09-27 | 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
|
|
1U5Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1u5z by Molmil](/molmil-images/mine/1u5z) | The Crystal structure of murine APRIL, pH 8.5 | Descriptor: | NICKEL (II) ION, Tumor necrosis factor ligand superfamily member 13 | Authors: | Wallweber, H.J, Compaan, D.M, Starovasnik, M.A, Hymowitz, S.G. | Deposit date: | 2004-07-28 | Release date: | 2004-10-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Crystal Structure of A Proliferation-inducing Ligand, APRIL. J.Mol.Biol., 343, 2004
|
|
1U5Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1u5y by Molmil](/molmil-images/mine/1u5y) | Crystal structure of murine APRIL, pH 8.0 | Descriptor: | Tumor necrosis factor ligand superfamily member 13 | Authors: | Wallweber, H.J, Compaan, D.M, Starovasnik, M.A, Hymowitz, S.G. | Deposit date: | 2004-07-28 | Release date: | 2004-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Crystal Structure of A Proliferation-inducing Ligand, APRIL. J.Mol.Biol., 343, 2004
|
|
1U5X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1u5x by Molmil](/molmil-images/mine/1u5x) | Crystal structure of murine APRIL at pH 5.0 | Descriptor: | Tumor necrosis factor ligand superfamily member 13 | Authors: | Wallweber, H.J, Compaan, D.M, Starovasnik, M.A, Hymowitz, S.G. | Deposit date: | 2004-07-28 | Release date: | 2004-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Crystal Structure of A Proliferation-inducing Ligand, APRIL. J.Mol.Biol., 343, 2004
|
|
7SEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7seg by Molmil](/molmil-images/mine/7seg) | 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
|
|
6XDD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xdd by Molmil](/molmil-images/mine/6xdd) | Crystal structure of IRE1 in complex with G-3053 | Descriptor: | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Ackerly-Wallweber, H, Wang, W. | Deposit date: | 2020-06-10 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity. Acs Med.Chem.Lett., 11, 2020
|
|
3T6P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3t6p by Molmil](/molmil-images/mine/3t6p) | IAP antagonist-induced conformational change in cIAP1 promotes E3 ligase activation via dimerization | Descriptor: | Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Dueber, E.C, Schoeffler, A.J, Lingel, A, Elliott, M, Fedorova, A.V, Giannetti, A.M, Zobel, K, Maurer, B, Varfolomeev, E, Wu, P, Wallweber, H, Hymowitz, S, Deshayes, K, Vucic, D, Fairbrother, W.J. | Deposit date: | 2011-07-28 | Release date: | 2011-11-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Antagonists induce a conformational change in cIAP1 that promotes autoubiquitination. Science, 334, 2011
|
|
4WPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wpf by Molmil](/molmil-images/mine/4wpf) | 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
|
|
6E2P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e2p by Molmil](/molmil-images/mine/6e2p) | |