4GJ3
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![BU of 4gj3 by Molmil](/molmil-images/mine/4gj3) | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | Descriptor: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Ultsch, M.H. | Deposit date: | 2012-08-09 | Release date: | 2013-05-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem., 56, 2013
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4E4N
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![BU of 4e4n by Molmil](/molmil-images/mine/4e4n) | JAK1 kinase (JH1 domain) in complex with compound 49 | Descriptor: | Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | Authors: | Eigenbrot, C. | Deposit date: | 2012-03-13 | Release date: | 2012-05-30 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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4E6Q
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![BU of 4e6q by Molmil](/molmil-images/mine/4e6q) | JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 | Descriptor: | 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | Authors: | Murray, J.M. | Deposit date: | 2012-03-15 | Release date: | 2012-05-30 | Last modified: | 2012-07-11 | Method: | X-RAY DIFFRACTION (1.948 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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4EHZ
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![BU of 4ehz by Molmil](/molmil-images/mine/4ehz) | The Jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Steffek, M. | Deposit date: | 2012-04-04 | Release date: | 2012-07-04 | Last modified: | 2013-01-23 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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4EI4
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![BU of 4ei4 by Molmil](/molmil-images/mine/4ei4) | JAK1 kinase (JH1 domain) in complex with compound 20 | Descriptor: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2012-04-04 | Release date: | 2012-07-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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4F08
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![BU of 4f08 by Molmil](/molmil-images/mine/4f08) | |
4F09
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![BU of 4f09 by Molmil](/molmil-images/mine/4f09) | |
1NLD
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![BU of 1nld by Molmil](/molmil-images/mine/1nld) | FAB FRAGMENT OF A NEUTRALIZING ANTIBODY DIRECTED AGAINST AN EPITOPE OF GP41 FROM HIV-1 | Descriptor: | FAB1583 | Authors: | Davies, C, Beauchamp, J.C, Emery, D, Rawas, A, Muirhead, H. | Deposit date: | 1996-07-02 | Release date: | 1996-12-23 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of the Fab fragment from a neutralizing monoclonal antibody directed against an epitope of gp41 from HIV-1. Acta Crystallogr.,Sect.D, 53, 1997
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4FK6
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![BU of 4fk6 by Molmil](/molmil-images/mine/4fk6) | JAK1 kinase (JH1 domain) in complex with compound 72 | Descriptor: | N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2012-06-12 | Release date: | 2012-11-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2. Bioorg.Med.Chem.Lett., 22, 2012
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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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8FFX
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![BU of 8ffx by Molmil](/molmil-images/mine/8ffx) | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 19980 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Reverse transcriptase/ribonuclease H, ... | Authors: | Rumrill, S.R, Ruiz, F.X, Arnold, E. | Deposit date: | 2022-12-10 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Targeting HIV-1 Reverse Transcriptase Using a Fragment-Based Approach. Molecules, 28, 2023
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7ZLG
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![BU of 7zlg by Molmil](/molmil-images/mine/7zlg) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in complex with acceptor peptide and bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mukherjee, S, Mao, R, Irobalieva, R, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.72 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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7ZLJ
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![BU of 7zlj by Molmil](/molmil-images/mine/7zlj) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in ternary complex with Dol25-P-C-Man and acceptor peptide, bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mao, R, Mukherjee, S, Boilevin, J, Irobalieva, R, Darbre, T, Reymond, J.L, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (3.63 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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7ZLH
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![BU of 7zlh by Molmil](/molmil-images/mine/7zlh) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in apo state, bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mukherjee, S, Irobalieva, R, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.75 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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7ZLI
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![BU of 7zli by Molmil](/molmil-images/mine/7zli) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in complex with Dol25-P-Man and bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mukherjee, S, Boilevin, J, Irobalieva, R, Darbre, T, Reymond, J.L, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.99 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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6N7B
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![BU of 6n7b by Molmil](/molmil-images/mine/6n7b) | Structure of the human JAK1 kinase domain with compound 38 | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N79
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![BU of 6n79 by Molmil](/molmil-images/mine/6n79) | Structure of the human JAK1 kinase domain with compound 20 | Descriptor: | GLYCEROL, N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7C
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![BU of 6n7c by Molmil](/molmil-images/mine/6n7c) | Structure of the human JAK1 kinase domain with compound 56 | Descriptor: | GLYCEROL, N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N77
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![BU of 6n77 by Molmil](/molmil-images/mine/6n77) | Structure of the human JAK1 kinase domain with compound 15 | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7D
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![BU of 6n7d by Molmil](/molmil-images/mine/6n7d) | Structure of the human JAK1 kinase domain with compound 54 | Descriptor: | GLYCEROL, N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N78
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![BU of 6n78 by Molmil](/molmil-images/mine/6n78) | Structure of the human JAK1 kinase domain with compound 21 | Descriptor: | GLYCEROL, N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7A
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![BU of 6n7a by Molmil](/molmil-images/mine/6n7a) | Structure of the human JAK1 kinase domain with compound 39 | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6NW2
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![BU of 6nw2 by Molmil](/molmil-images/mine/6nw2) | Structure of human RIPK1 kinase domain in complex with compound 11 | Descriptor: | (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2019-02-05 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Potent and selective inhibitors of receptor-interacting protein kinase 1 that lack an aromatic back pocket group. Bioorg.Med.Chem.Lett., 29, 2019
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1DEO
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![BU of 1deo by Molmil](/molmil-images/mine/1deo) | RHAMNOGALACTURONAN ACETYLESTERASE FROM ASPERGILLUS ACULEATUS AT 1.55 A RESOLUTION WITH SO4 IN THE ACTIVE SITE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, RHAMNOGALACTURONAN ACETYLESTERASE, SULFATE ION, ... | Authors: | Molgaard, A, Kauppinen, S, Larsen, S. | Deposit date: | 1999-11-15 | Release date: | 2000-04-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Rhamnogalacturonan acetylesterase elucidates the structure and function of a new family of hydrolases. Structure Fold.Des., 8, 2000
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1DEX
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![BU of 1dex by Molmil](/molmil-images/mine/1dex) | RHAMNOGALACTURONAN ACETYLESTERASE FROM ASPERGILLUS ACULEATUS AT 1.9 A RESOLUTION | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, RHAMNOGALACTURONAN ACETYLESTERASE, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Molgaard, A, Kauppinen, S, Larsen, S. | Deposit date: | 1999-11-16 | Release date: | 2000-04-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rhamnogalacturonan acetylesterase elucidates the structure and function of a new family of hydrolases. Structure Fold.Des., 8, 2000
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