8FUR
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![BU of 8fur by Molmil](/molmil-images/mine/8fur) | Crystal structure of human IDO1 with compound 11 | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea | Authors: | Critton, D.A, Lewis, H.A. | Deposit date: | 2023-01-18 | Release date: | 2023-04-26 | Last modified: | 2023-05-03 | Method: | X-RAY DIFFRACTION (2.285 Å) | Cite: | Synthesis and biological evaluation of biaryl alkyl ethers as inhibitors of IDO1. Bioorg.Med.Chem.Lett., 88, 2023
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7RC9
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![BU of 7rc9 by Molmil](/molmil-images/mine/7rc9) | Crystal structure of human TLR8 ectodomain bound to small molecule antagonist 21 | Descriptor: | 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | Authors: | Critton, D.A. | Deposit date: | 2021-07-07 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Identification of 2-Pyridinylindole-Based Dual Antagonists of Toll-like Receptors 7 and 8 (TLR7/8). Acs Med.Chem.Lett., 13, 2022
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4WO5
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![BU of 4wo5 by Molmil](/molmil-images/mine/4wo5) | Crystal structure of a BRAF kinase domain monomer | Descriptor: | N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Critton, D.A. | Deposit date: | 2014-10-15 | Release date: | 2014-12-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Crystal structure of a BRAF kinase domain monomer explains basis for allosteric regulation. Nat.Struct.Mol.Biol., 22, 2015
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8S9H
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![BU of 8s9h by Molmil](/molmil-images/mine/8s9h) | Crystal structure of monkey TLR7 ectodomain with compound 14 | Descriptor: | (3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Critton, D.A. | Deposit date: | 2023-03-28 | Release date: | 2024-02-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.437 Å) | Cite: | Identification and Optimization of Small Molecule Pyrazolopyrimidine TLR7 Agonists for Applications in Immuno-oncology. Acs Med.Chem.Lett., 15, 2024
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8TTY
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![BU of 8tty by Molmil](/molmil-images/mine/8tty) | Crystal structure of monkey TLR7 ectodomain with compound 5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine, ... | Authors: | Critton, D.A. | Deposit date: | 2023-08-15 | Release date: | 2024-02-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology. Acs Med.Chem.Lett., 15, 2024
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8TTZ
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![BU of 8ttz by Molmil](/molmil-images/mine/8ttz) | Crystal structure of monkey TLR7 ectodomain with compound 20 | Descriptor: | (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Critton, D.A. | Deposit date: | 2023-08-15 | Release date: | 2024-02-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology. Acs Med.Chem.Lett., 15, 2024
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6V9U
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![BU of 6v9u by Molmil](/molmil-images/mine/6v9u) | Crystal structure of human TLR8 ectodomain bound to small molecule antagonist 14c | Descriptor: | 2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Critton, D.A. | Deposit date: | 2019-12-16 | Release date: | 2020-08-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of Potent and Orally Bioavailable Small Molecule Antagonists of Toll-like Receptors 7/8/9 (TLR7/8/9). Acs Med.Chem.Lett., 11, 2020
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6PDJ
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![BU of 6pdj by Molmil](/molmil-images/mine/6pdj) | Tyrosine-protein kinase LCK bound to Compound 11 | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide, NICKEL (II) ION, ... | Authors: | Critton, D.A. | Deposit date: | 2019-06-19 | Release date: | 2019-10-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase. Acs Med.Chem.Lett., 10, 2019
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3HVQ
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![BU of 3hvq by Molmil](/molmil-images/mine/3hvq) | Crystal structure of a complex between Protein Phosphatase 1 alpha (PP1) and the PP1 binding and PDZ domains of Neurabin | Descriptor: | GLYCEROL, MANGANESE (II) ION, Neurabin-1, ... | Authors: | Critton, D.A, Ragusa, M.J, Page, R, Peti, W. | Deposit date: | 2009-06-16 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Spinophilin directs protein phosphatase 1 specificity by blocking substrate binding sites. Nat.Struct.Mol.Biol., 17, 2010
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6MVL
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![BU of 6mvl by Molmil](/molmil-images/mine/6mvl) | |
3O4S
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![BU of 3o4s by Molmil](/molmil-images/mine/3o4s) | |
3O4T
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![BU of 3o4t by Molmil](/molmil-images/mine/3o4t) | |
3O4U
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![BU of 3o4u by Molmil](/molmil-images/mine/3o4u) | Crystal Structure of HePTP with an Atypically Open WPD Loop | Descriptor: | GLYCEROL, L(+)-TARTARIC ACID, S,R MESO-TARTARIC ACID, ... | Authors: | Critton, D.A, Page, R. | Deposit date: | 2010-07-27 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Visualizing active-site dynamics in single crystals of HePTP: opening of the WPD loop involves coordinated movement of the E loop. J.Mol.Biol., 405, 2011
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2QDM
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![BU of 2qdm by Molmil](/molmil-images/mine/2qdm) | |
2QDC
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![BU of 2qdc by Molmil](/molmil-images/mine/2qdc) | |
2QDP
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![BU of 2qdp by Molmil](/molmil-images/mine/2qdp) | |
3D42
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![BU of 3d42 by Molmil](/molmil-images/mine/3d42) | Crystal structure of HePTP in complex with a monophosphorylated Erk2 peptide | Descriptor: | D(-)-TARTARIC ACID, GLYCEROL, Mitogen-activated protein kinase 1 peptide, ... | Authors: | Critton, D.A, Tortajada, A, Page, R. | Deposit date: | 2008-05-13 | Release date: | 2009-03-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structural basis of substrate recognition by hematopoietic tyrosine phosphatase. Biochemistry, 47, 2008
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3D44
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![BU of 3d44 by Molmil](/molmil-images/mine/3d44) | Crystal structure of HePTP in complex with a dually phosphorylated Erk2 peptide mimetic | Descriptor: | CHLORIDE ION, GLYCEROL, Mitogen-activated protein kinase 1 peptide, ... | Authors: | Critton, D.A, Tortajada, A, Page, R. | Deposit date: | 2008-05-13 | Release date: | 2009-03-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis of substrate recognition by hematopoietic tyrosine phosphatase. Biochemistry, 47, 2008
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6ATD
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![BU of 6atd by Molmil](/molmil-images/mine/6atd) | |
7SSM
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![BU of 7ssm by Molmil](/molmil-images/mine/7ssm) | Crystal structure of human STING R232 in complex with compound 11 | Descriptor: | 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid, Stimulator of interferon genes protein | Authors: | Sack, J.S, Critton, D.A. | Deposit date: | 2021-11-11 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization. J.Med.Chem., 65, 2022
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