3P72
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3RFE
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![BU of 3rfe by Molmil](/molmil-images/mine/3rfe) | Crystal structure of glycoprotein GPIb ectodomain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Platelet glycoprotein Ib beta chain, ... | Authors: | McEwan, P.A, Yang, W, Carr, K.H, Mo, X, Zheng, X, Li, R, Emsley, J. | Deposit date: | 2011-04-06 | Release date: | 2011-12-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.245 Å) | Cite: | Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIbbeta and a GPIbbeta/GPIX chimer Blood, 118, 2011
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3REZ
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![BU of 3rez by Molmil](/molmil-images/mine/3rez) | glycoprotein GPIb variant | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Platelet glycoprotein Ib beta chain, ... | Authors: | McEwan, P.A, Yang, W, Carr, K.H, Mo, X, Zheng, X, Li, R, Emsley, J. | Deposit date: | 2011-04-05 | Release date: | 2012-02-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIb beta and a GPIb beta/GPIX chimera Blood, 118, 2011
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8A3Q
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![BU of 8a3q by Molmil](/molmil-images/mine/8a3q) | Human Plasma Kallekrein in complex with 14W | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein, ... | Authors: | McEwan, P.A. | Deposit date: | 2022-06-08 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema. J.Med.Chem., 65, 2022
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4QD6
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![BU of 4qd6 by Molmil](/molmil-images/mine/4qd6) | ITK kinase domain in complex with inhibitor compound | Descriptor: | Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-05-13 | Release date: | 2015-01-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK). Bioorg.Med.Chem.Lett., 24, 2014
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4PQN
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![BU of 4pqn by Molmil](/molmil-images/mine/4pqn) | ITK kinase domain with compound GNE-9822 | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-03-03 | Release date: | 2014-07-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors. J.Med.Chem., 57, 2014
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4RFM
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![BU of 4rfm by Molmil](/molmil-images/mine/4rfm) | ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | Descriptor: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-09-26 | Release date: | 2015-04-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J.Med.Chem., 58, 2015
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3P46
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![BU of 3p46 by Molmil](/molmil-images/mine/3p46) | Integrin binding collagen peptide | Descriptor: | Synthetic collagen peptide | Authors: | McEwan, P.A, Emsley, J. | Deposit date: | 2010-10-06 | Release date: | 2011-01-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | End-stapled homo and hetero collagen triple helices: a click chemistry approach. Chem.Commun.(Camb.), 47, 2011
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6G4Z
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![BU of 6g4z by Molmil](/molmil-images/mine/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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6G4Y
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![BU of 6g4y by Molmil](/molmil-images/mine/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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2OWL
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![BU of 2owl by Molmil](/molmil-images/mine/2owl) | Crystal structure of E. coli RdgC | Descriptor: | CALCIUM ION, Recombination-associated protein rdgC | Authors: | Briggs, G.S, McEwan, P.A, Yu, J, Moore, T, Emsley, J, Lloyd, R.G. | Deposit date: | 2007-02-16 | Release date: | 2007-03-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Ring Structure of the Escherichia coli DNA-binding Protein RdgC Associated with Recombination and Replication Fork Repair. J.Biol.Chem., 282, 2007
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1XCD
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![BU of 1xcd by Molmil](/molmil-images/mine/1xcd) | Dimeric bovine tissue-extracted decorin, crystal form 1 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Decorin | Authors: | Scott, P.G, McEwan, P.A, Dodd, C.M, Bergmann, E.M, Bishop, P.N, Bella, J. | Deposit date: | 2004-09-01 | Release date: | 2004-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan Proc.Natl.Acad.Sci.Usa, 101, 2004
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1XEC
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![BU of 1xec by Molmil](/molmil-images/mine/1xec) | Dimeric bovine tissue-extracted decorin, crystal form 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Decorin | Authors: | Scott, P.G, McEwan, P.A, Dodd, C.M, Bergmann, E.M, Bishop, P.N, Bella, J. | Deposit date: | 2004-09-09 | Release date: | 2004-11-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan Proc.Natl.Acad.Sci.USA, 101, 2004
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1XKU
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![BU of 1xku by Molmil](/molmil-images/mine/1xku) | Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Decorin | Authors: | Scott, P.G, McEwan, P.A, Dodd, C.M, Bergmann, E.M, Bishop, P.N, Bella, J. | Deposit date: | 2004-09-29 | Release date: | 2004-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan Proc.Natl.Acad.Sci.Usa, 101, 2004
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4RG8
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![BU of 4rg8 by Molmil](/molmil-images/mine/4rg8) | Structural and biochemical studies of a moderately thermophilic Exonuclease I from Methylocaldum szegediense | Descriptor: | Exonuclease I, MAGNESIUM ION | Authors: | Fei, L, Tian, S, Moysey, R, Misca, M, Barker, J.J, Smith, M.A, McEwan, P.A, Pilka, E.S, Crawley, L, Evans, T, Sun, D. | Deposit date: | 2014-09-29 | Release date: | 2015-02-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural and Biochemical Studies of a Moderately Thermophilic Exonuclease I from Methylocaldum szegediense. Plos One, 10, 2015
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2I1U
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2ALE
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![BU of 2ale by Molmil](/molmil-images/mine/2ale) | Crystal structure of yeast RNA splicing factor Snu13p | Descriptor: | MAGNESIUM ION, NHP2/L7aE family protein YEL026W | Authors: | Dobbyn, H.C, McEwan, P.A, Bella, J, O'Keefe, R.T. | Deposit date: | 2005-08-05 | Release date: | 2006-10-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Analysis of pre-mRNA and pre-rRNA processing factor Snu13p structure and mutants. Biochem.Biophys.Res.Commun., 360, 2007
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8OUS
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![BU of 8ous by Molmil](/molmil-images/mine/8ous) | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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8OUR
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![BU of 8our by Molmil](/molmil-images/mine/8our) | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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2M32
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![BU of 2m32 by Molmil](/molmil-images/mine/2m32) | Alpha-1 integrin I-domain in complex with GLOGEN triple helical peptide | Descriptor: | GLOGEN peptide, Integrin alpha-1, MAGNESIUM ION | Authors: | Chin, Y, Headey, S, Mohanty, B, McEwan, P, Swarbrick, J, Mulhern, T, Emsley, J, Simpson, J, Scanlon, M. | Deposit date: | 2013-01-07 | Release date: | 2013-11-06 | Last modified: | 2014-02-12 | Method: | SOLUTION NMR | Cite: | The Structure of Integrin alpha 1I Domain in Complex with a Collagen-mimetic Peptide. J.Biol.Chem., 288, 2013
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5T8P
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![BU of 5t8p by Molmil](/molmil-images/mine/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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5T8Q
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7SSB
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![BU of 7ssb by Molmil](/molmil-images/mine/7ssb) | Co-structure of PKG1 regulatory domain with compound 33 | Descriptor: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1 | Authors: | Fischmann, T.O. | Deposit date: | 2021-11-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha. J.Med.Chem., 65, 2022
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7SZR
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![BU of 7szr by Molmil](/molmil-images/mine/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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6I58
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![BU of 6i58 by Molmil](/molmil-images/mine/6i58) | Allosteric activation of human prekallikrein by apple domain disc rotation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Li, C, Pathak, M, McCrae, K, Dreveny, I, Emsley, J. | Deposit date: | 2018-11-13 | Release date: | 2019-03-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI. J.Thromb.Haemost., 17, 2019
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