8PH4
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![BU of 8ph4 by Molmil](/molmil-images/mine/8ph4) | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | Authors: | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | Deposit date: | 2023-06-18 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies. Acs Chem.Biol., 19, 2024
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5TTU
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![BU of 5ttu by Molmil](/molmil-images/mine/5ttu) | Jak3 with covalent inhibitor 7 | Descriptor: | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTV
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![BU of 5ttv by Molmil](/molmil-images/mine/5ttv) | Jak3 with covalent inhibitor 6 | Descriptor: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTS
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![BU of 5tts by Molmil](/molmil-images/mine/5tts) | Jak3 with covalent inhibitor 4 | Descriptor: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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6YN9
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![BU of 6yn9 by Molmil](/molmil-images/mine/6yn9) | MALT1(329-728) in complex with a sulfonamide containing compound | Descriptor: | 5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-04-11 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.558 Å) | Cite: | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity Advanced Therapeutics, 3, 2020
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6BBU
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![BU of 6bbu by Molmil](/molmil-images/mine/6bbu) | Crystal Structure of JAK1 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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6YN8
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![BU of 6yn8 by Molmil](/molmil-images/mine/6yn8) | Human MALT1(334-719) in complex with a tetrazole containing compound | Descriptor: | 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-04-11 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.052 Å) | Cite: | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity Advanced Therapeutics, 3, 2020
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6BBV
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![BU of 6bbv by Molmil](/molmil-images/mine/6bbv) | Crystal Structure of JAK2 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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6ZYX
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![BU of 6zyx by Molmil](/molmil-images/mine/6zyx) | Outer Dynein Arm-Shulin complex - Shulin region from Tetrahymena thermophila | Descriptor: | Dynein heavy chain, outer arm protein, Dynein intermediate chain 2, ... | Authors: | Mali, G.R, Abid Ali, F, Lau, C.K, Carter, A.P. | Deposit date: | 2020-08-03 | Release date: | 2021-01-20 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Shulin packages axonemal outer dynein arms for ciliary targeting. Science, 371, 2021
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6ZYW
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![BU of 6zyw by Molmil](/molmil-images/mine/6zyw) | Outer Dynein Arm-Shulin complex - overall structure (Tetrahymena thermophila) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Dynein heavy chain, ... | Authors: | Mali, G.R, Abid Ali, F, Lau, C.K, Carter, A.P. | Deposit date: | 2020-08-03 | Release date: | 2021-01-20 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (8.78 Å) | Cite: | Shulin packages axonemal outer dynein arms for ciliary targeting. Science, 371, 2021
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4N70
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![BU of 4n70 by Molmil](/molmil-images/mine/4n70) | Pim1 Complexed with a pyridylcarboxamide | Descriptor: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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4N6Y
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![BU of 4n6y by Molmil](/molmil-images/mine/4n6y) | Pim1 Complexed with a phenylcarboxamide | Descriptor: | 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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4N6Z
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![BU of 4n6z by Molmil](/molmil-images/mine/4n6z) | Pim1 Complexed with a pyridylcarboxamide | Descriptor: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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8QQF
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![BU of 8qqf by Molmil](/molmil-images/mine/8qqf) | TBC1D23 PH domain complexed with STX16 TLY motif | Descriptor: | GLYCEROL, PHOSPHATE ION, Syntaxin-16, ... | Authors: | Kaufman, J.G, Owen, D.J. | Deposit date: | 2023-10-04 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Cargo selective vesicle tethering: The structural basis for binding of specific cargo proteins by the Golgi tether component TBC1D23. Sci Adv, 10, 2024
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5CGP
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![BU of 5cgp by Molmil](/molmil-images/mine/5cgp) | |
5CFW
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![BU of 5cfw by Molmil](/molmil-images/mine/5cfw) | |
7PQV
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![BU of 7pqv by Molmil](/molmil-images/mine/7pqv) | MEK1 IN COMPLEX WITH COMPOUND 7 | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Moebitz, H. | Deposit date: | 2021-09-20 | Release date: | 2022-03-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. J.Med.Chem., 65, 2022
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9F41
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![BU of 9f41 by Molmil](/molmil-images/mine/9f41) | Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with cholesterol bound | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHOLESTEROL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P. | Deposit date: | 2024-04-26 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein To Be Published
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9F40
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![BU of 9f40 by Molmil](/molmil-images/mine/9f40) | Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with ergosterol bound | Descriptor: | ACETONITRILE, DI(HYDROXYETHYL)ETHER, ERGOSTEROL, ... | Authors: | Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P. | Deposit date: | 2024-04-26 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein To Be Published
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6UJ0
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![BU of 6uj0 by Molmil](/molmil-images/mine/6uj0) | Unbound BACE2 mutant structure | Descriptor: | Beta-secretase 2, unidentified polypeptide | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-10-01 | Release date: | 2020-10-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors. Acs Chem Neurosci, 12, 2021
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6UJ1
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![BU of 6uj1 by Molmil](/molmil-images/mine/6uj1) | BACE2 mutant in complex with a macrocyclic compound | Descriptor: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 2 | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-10-02 | Release date: | 2020-10-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors. Acs Chem Neurosci, 12, 2021
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6ZYV
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![BU of 6zyv by Molmil](/molmil-images/mine/6zyv) | |
6NV9
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![BU of 6nv9 by Molmil](/molmil-images/mine/6nv9) | BACE1 in complex with a macrocyclic inhibitor | Descriptor: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-02-04 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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6NW3
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![BU of 6nw3 by Molmil](/molmil-images/mine/6nw3) | BACE1 in complex with a macrocyclic inhibitor | Descriptor: | Beta-secretase 1, N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, SULFATE ION | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-02-05 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.352 Å) | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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6NV7
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![BU of 6nv7 by Molmil](/molmil-images/mine/6nv7) | BACE1 in complex with a macrocyclic inhibitor | Descriptor: | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1 | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-02-04 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.132 Å) | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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