4AOF
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![BU of 4aof by Molmil](/molmil-images/mine/4aof) | Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma | Descriptor: | N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | Authors: | Bergamini, G, Bell, K, Shimamura, S, Werner, T, Cansfield, A, Muller, K, Perrin, J, Rau, C, Ellard, K, Hopf, C, Doce, C, Leggate, D, Mangano, R, Mathieson, T, OMahony, A, Plavec, I, Rharbaoui, F, Reinhard, F, Savitski, M.M, Ramsden, N, Hirsch, E, Drewes, G, Rausch, O, Bantscheff, M, Neubauer, G. | Deposit date: | 2012-03-26 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | A Selective Inhibitor Reveals Pi3Kgamma Dependence of T(H)17 Cell Differentiation. Nat.Chem.Biol., 8, 2012
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2O7K
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![BU of 2o7k by Molmil](/molmil-images/mine/2o7k) | S. aureus thioredoxin | Descriptor: | Thioredoxin | Authors: | Roos, G, Garcia-Pino, A, Van Belle, K, Brosens, E, Wahni, K, Vandenbussche, G, Wyns, L, Loris, R, Messens, J. | Deposit date: | 2006-12-11 | Release date: | 2007-07-24 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin J.Mol.Biol., 368, 2007
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1RXE
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![BU of 1rxe by Molmil](/molmil-images/mine/1rxe) | ArsC complexed with MNB | Descriptor: | 5-MERCAPTO-2-NITRO-BENZOIC ACID, Arsenate reductase, PERCHLORATE ION, ... | Authors: | Messens, J, Van Molle, I, Vanhaesebrouck, P, Limbourg, M, Van Belle, K, Wahni, K, Martins, J.C, Loris, R, Wyns, L. | Deposit date: | 2003-12-18 | Release date: | 2004-06-01 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The structure of a triple mutant of pI258 arsenate reductase from Staphylococcus aureus and its 5-thio-2-nitrobenzoic acid adduct. Acta Crystallogr.,Sect.D, 60, 2004
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1RXI
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![BU of 1rxi by Molmil](/molmil-images/mine/1rxi) | pI258 arsenate reductase (ArsC) triple mutant C10S/C15A/C82S | Descriptor: | Arsenate reductase, CHLORIDE ION, PERCHLORATE ION, ... | Authors: | Messens, J, Van Molle, I, Vanhaesebrouck, P, Limbourg, M, Van Belle, K, Wahni, K, Martins, J.C, Loris, R, Wyns, L. | Deposit date: | 2003-12-18 | Release date: | 2004-06-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The structure of a triple mutant of pI258 arsenate reductase from Staphylococcus aureus and its 5-thio-2-nitrobenzoic acid adduct. Acta Crystallogr.,Sect.D, 60, 2004
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2CD7
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![BU of 2cd7 by Molmil](/molmil-images/mine/2cd7) | Staphylococcus aureus pI258 arsenate reductase (ArsC) H62Q mutant | Descriptor: | PROTEIN ARSC, SODIUM ION | Authors: | Buts, L, Roos, G, Van Belle, K, Brosens, E, Loris, R, Wyns, L, Messens, J. | Deposit date: | 2006-01-23 | Release date: | 2006-06-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Interplay between Ion Binding and Catalysis in the Thioredoxin-Coupled Arsenate Reductase Family. J.Mol.Biol., 360, 2006
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1LJL
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![BU of 1ljl by Molmil](/molmil-images/mine/1ljl) | Wild Type pI258 S. aureus arsenate reductase | Descriptor: | POTASSIUM ION, arsenate reductase | Authors: | Messens, J, Martins, J.C, Van Belle, K, Brosens, E, Desmyter, A, De Gieter, M, Wieruszeski, J.M, Willem, R, Wyns, L, Zegers, I. | Deposit date: | 2002-04-21 | Release date: | 2002-08-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | All intermediates of the arsenate reductase mechanism, including an intramolecular dynamic disulfide cascade. Proc.Natl.Acad.Sci.USA, 99, 2002
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1LK0
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![BU of 1lk0 by Molmil](/molmil-images/mine/1lk0) | Disulfide intermediate of C89L Arsenate reductase from pI258 | Descriptor: | CHLORIDE ION, POTASSIUM ION, arsenate reductase | Authors: | Messens, J, Martins, J.C, Van Belle, K, Brosens, E, Desmyter, A, De Gieter, M, Wieruszeski, J.M, Willem, R, Wyns, L, Zegers, I. | Deposit date: | 2002-04-23 | Release date: | 2002-08-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | All intermediates of the arsenate reductase mechanism, including an intramolecular dynamic disulfide cascade. Proc.Natl.Acad.Sci.USA, 99, 2002
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5E1E
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![BU of 5e1e by Molmil](/molmil-images/mine/5e1e) | Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1 | Authors: | Ferguson, A.D. | Deposit date: | 2015-09-29 | Release date: | 2015-11-25 | Last modified: | 2015-12-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of azabenzimidazoles as potent JAK1 selective inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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4C61
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![BU of 4c61 by Molmil](/molmil-images/mine/4c61) | Inhibitors of Jak2 Kinase domain | Descriptor: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Read, J.A, Green, I, Pollard, H, Howard, T. | Deposit date: | 2013-09-17 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors. J.Med.Chem., 57, 2014
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4C62
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![BU of 4c62 by Molmil](/molmil-images/mine/4c62) | Inhibitors of Jak2 Kinase domain | Descriptor: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Read, J, Green, I, Pollard, H, Howard, T. | Deposit date: | 2013-09-17 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors. J.Med.Chem., 57, 2014
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3ZMM
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![BU of 3zmm by Molmil](/molmil-images/mine/3zmm) | Inhibitors of Jak2 Kinase domain | Descriptor: | 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE, ACETYL GROUP, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Read, J, Green, I, Pollard, H, Howard, T, Mott, R. | Deposit date: | 2013-02-11 | Release date: | 2013-04-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of Novel Jak2-Stat Pathway Inhibitors with Extended Residence Time on Target. Bioorg.Med.Chem.Lett., 23, 2013
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2XA4
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![BU of 2xa4 by Molmil](/molmil-images/mine/2xa4) | Inhibitors of Jak2 Kinase domain | Descriptor: | 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Read, J, Green, I, Pollard, H, Howard, T, Mott, R. | Deposit date: | 2010-03-26 | Release date: | 2010-12-15 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Discovery of 5-Chloro-N2-[(1S)-1-(5-Fluoropyrimidin-2-Yl) Ethyl]-N4-(5-Methyl-1H-Pyrazol-3-Yl)Pyrimidine-2,4-Diamine (Azd1480) as a Novel Inhibitor of the Jak/Stat Pathway J.Med.Chem., 54, 2011
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6SM8
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![BU of 6sm8 by Molmil](/molmil-images/mine/6sm8) | Human jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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6SMB
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![BU of 6smb by Molmil](/molmil-images/mine/6smb) | Human jak1 kinase domain in complex with inhibitor | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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2FXI
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![BU of 2fxi by Molmil](/molmil-images/mine/2fxi) | |
3T38
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![BU of 3t38 by Molmil](/molmil-images/mine/3t38) | Corynebacterium glutamicum thioredoxin-dependent arsenate reductase Cg_ArsC1' | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, Arsenate Reductase | Authors: | Messens, J, Wahni, K, Dufe, T.V. | Deposit date: | 2011-07-25 | Release date: | 2011-11-23 | Last modified: | 2011-11-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Corynebacterium glutamicum survives arsenic stress with arsenate reductases coupled to two distinct redox mechanisms. Mol.Microbiol., 82, 2011
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3RH0
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![BU of 3rh0 by Molmil](/molmil-images/mine/3rh0) | |
2LQO
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![BU of 2lqo by Molmil](/molmil-images/mine/2lqo) | Mrx1 reduced | Descriptor: | Putative glutaredoxin Rv3198.1/MT3292 | Authors: | Buts, L, Van Laer, K, Messens, J. | Deposit date: | 2012-03-10 | Release date: | 2012-10-03 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria. Mol.Microbiol., 86, 2012
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2LQQ
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![BU of 2lqq by Molmil](/molmil-images/mine/2lqq) | Oxidized Mrx1 | Descriptor: | Putative glutaredoxin Rv3198.1/MT3292 | Authors: | Buts, L, Van Laer, K, Messens, J. | Deposit date: | 2012-03-11 | Release date: | 2012-10-10 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria. Mol.Microbiol., 86, 2012
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2O85
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![BU of 2o85 by Molmil](/molmil-images/mine/2o85) | S. Aureus thioredoxin P31T mutant | Descriptor: | Thioredoxin | Authors: | Roos, G, Loris, R, Messens, J. | Deposit date: | 2006-12-12 | Release date: | 2007-07-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin J.Mol.Biol., 368, 2007
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2O87
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![BU of 2o87 by Molmil](/molmil-images/mine/2o87) | S. aureus thioredoxin P31S mutant | Descriptor: | Thioredoxin | Authors: | Roos, G, Loris, R, Messens, J. | Deposit date: | 2006-12-12 | Release date: | 2007-07-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin J.Mol.Biol., 368, 2007
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2O89
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![BU of 2o89 by Molmil](/molmil-images/mine/2o89) | S. aureus thioredoxin P31T/C32S mutant | Descriptor: | Thioredoxin | Authors: | Roos, G, Loris, R, Messens, J. | Deposit date: | 2006-12-12 | Release date: | 2007-07-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin J.Mol.Biol., 368, 2007
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2PQY
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![BU of 2pqy by Molmil](/molmil-images/mine/2pqy) | E. coli RNase 1 (in vitro refolded with DsbA only) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Ribonuclease I | Authors: | Messens, J, Loris, R. | Deposit date: | 2007-05-03 | Release date: | 2007-08-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The oxidase DsbA folds a protein with a nonconsecutive disulfide. J.Biol.Chem., 282, 2007
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2Z70
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![BU of 2z70 by Molmil](/molmil-images/mine/2z70) | E.coli RNase 1 in complex with d(CGCGATCGCG) | Descriptor: | CALCIUM ION, DNA (5'-D(*DCP*DGP*DCP*DGP*DAP*DTP*DCP*DGP*DCP*DG)-3'), Ribonuclease I | Authors: | Martinez-Rodriguez, S, Loris, R, Messens, J. | Deposit date: | 2007-08-09 | Release date: | 2008-06-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Nonspecific base recognition mediated by water bridges and hydrophobic stacking in ribonuclease I from Escherichia coli Protein Sci., 17, 2008
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1LJU
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![BU of 1lju by Molmil](/molmil-images/mine/1lju) | X-RAY STRUCTURE OF C15A ARSENATE REDUCTASE FROM PI258 COMPLEXED WITH ARSENITE | Descriptor: | POTASSIUM ION, arsenate reductase | Authors: | Zegers, I, Martins, J.C, Willem, R, Wyns, L, Messens, J. | Deposit date: | 2002-04-22 | Release date: | 2002-08-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | All intermediates of the arsenate reductase mechanism, including an intramolecular dynamic disulfide cascade. Proc.Natl.Acad.Sci.USA, 99, 2002
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