5AR2
| RIP2 Kinase Catalytic Domain (1 - 310) | Descriptor: | CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-23 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5AR3
| RIP2 Kinase Catalytic Domain (1 - 310) complex with AMP-PCP | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-23 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5AR7
| RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea | Descriptor: | 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-24 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5AR8
| RIP2 Kinase Catalytic Domain (1 - 310) complex with Biphenylsulfonamide | Descriptor: | 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-24 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5AR5
| RIP2 Kinase Catalytic Domain (1 - 310) complex with Benzimidazole | Descriptor: | 2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE, CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-24 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5AR4
| RIP2 Kinase Catalytic Domain (1 - 310) complex with SB-203580 | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-24 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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1NLJ
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1NL6
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1AU3
| CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | Descriptor: | 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N, CATHEPSIN K | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-09-10 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K. J.Med.Chem., 41, 1998
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1AU4
| CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | Descriptor: | 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N, CATHEPSIN K | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-09-10 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K. J.Med.Chem., 41, 1998
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5J7B
| The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex | Descriptor: | 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine, Receptor-interacting serine/threonine-protein kinase 2 | Authors: | Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S. | Deposit date: | 2016-04-06 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase. J.Med.Chem., 59, 2016
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6OCQ
| Crystal structure of RIP1 kinase in complex with a pyrrolidine | Descriptor: | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION | Authors: | Thorpe, J.H, Harris, P.A. | Deposit date: | 2019-03-25 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.793 Å) | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase. J.Med.Chem., 62, 2019
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4NEU
| X-ray structure of Receptor Interacting Protein 1 (RIP1)kinase domain with a 1-aminoisoquinoline inhibitor | Descriptor: | 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea, MAGNESIUM ION, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Nolte, R.T, Ward, P, kahler, K.M, Campobasso, N. | Deposit date: | 2013-10-30 | Release date: | 2013-11-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis. ACS Med Chem Lett, 4, 2013
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5TX5
| Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | Descriptor: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Campobasso, N, Ward, P, Thrope, J. | Deposit date: | 2016-11-15 | Release date: | 2017-07-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases. J. Med. Chem., 60, 2017
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6HMX
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2FTD
| Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound | Descriptor: | Cathepsin K, N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE | Authors: | Yamashita, D.S, Baoguang, Z. | Deposit date: | 2006-01-24 | Release date: | 2007-01-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors. J.Med.Chem., 49, 2006
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7N2A
| human PXR LBD bound to compound 2 | Descriptor: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | Authors: | Williams, S.P, Wisely, G.B, Ramanjulu, J.M. | Deposit date: | 2021-05-28 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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5HX6
| Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one | Descriptor: | 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Campobasso, N, Ward, P. | Deposit date: | 2016-01-29 | Release date: | 2016-03-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors. J.Med.Chem., 59, 2016
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5J79
| The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex | Descriptor: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION | Authors: | Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S. | Deposit date: | 2016-04-06 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase. J.Med.Chem., 59, 2016
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6DXG
| amidobenzimidazole (ABZI) STING agonists | Descriptor: | 2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide, CALCIUM ION, Stimulator of interferon protein | Authors: | Concha, N.O. | Deposit date: | 2018-06-28 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.905 Å) | Cite: | Design of amidobenzimidazole STING receptor agonists with systemic activity. Nature, 564, 2018
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6DXL
| Linked amidobenzimidazole STING agonist | Descriptor: | 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}, CALCIUM ION, Stimulator of interferon protein | Authors: | Concha, N.O. | Deposit date: | 2018-06-29 | Release date: | 2018-11-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design of amidobenzimidazole STING receptor agonists with systemic activity. Nature, 564, 2018
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7RIO
| human PXR LBD bound to GSK003 | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7RIV
| human PXR LBD bound to GSK001 | Descriptor: | Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7RIU
| human PXR LBD bound to GSK002 | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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6RLN
| Crystal structure of RIP1 kinase in complex with GSK3145095 | Descriptor: | Receptor-interacting serine/threonine-protein kinase 1, ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide | Authors: | Thorpe, J.H, Harris, P.A. | Deposit date: | 2019-05-02 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Identification of a RIP1 Kinase Inhibitor Clinical Candidate (GSK3145095) for the Treatment of Pancreatic Cancer. Acs Med.Chem.Lett., 10, 2019
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