Author results

5AR2
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RIP2 KINASE CATALYTIC DOMAIN (1 - 310)
Descriptor:RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2, CALCIUM ION
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:2015-12-09
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
5AR3
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RIP2 KINASE CATALYTIC DOMAIN (1 - 310) COMPLEX WITH AMP-PCP
Descriptor:RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, MAGNESIUM ION
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:2018-04-04
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
5AR4
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RIP2 KINASE CATALYTIC DOMAIN (1 - 310) COMPLEX WITH SB-203580
Descriptor:RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
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:2015-12-09
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
5AR5
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RIP2 KINASE CATALYTIC DOMAIN (1 - 310) COMPLEX WITH BENZIMIDAZOLE
Descriptor:RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2, CALCIUM ION, 2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
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:2015-12-09
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
5AR7
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RIP2 KINASE CATALYTIC DOMAIN (1 - 310) COMPLEX WITH BIARYL UREA
Descriptor:RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2, 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA
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:2015-12-09
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
5AR8
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RIP2 KINASE CATALYTIC DOMAIN (1 - 310) COMPLEX WITH BIPHENYLSULFONAMIDE
Descriptor:RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2, 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
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:2015-12-09
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
6DXG
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AMIDOBENZIMIDAZOLE (ABZI) STING AGONISTS
Descriptor:Stimulator of interferon protein, CALCIUM ION, 2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
Authors:Concha, N.O.
Deposit date:2018-06-28
Release date:2018-11-07
Last modified:2019-01-02
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:Design of amidobenzimidazole STING receptor agonists with systemic activity.
Nature, 564, 2018
6DXL
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LINKED AMIDOBENZIMIDAZOLE STING AGONIST
Descriptor:Stimulator of interferon protein, 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}, CALCIUM ION
Authors:Concha, N.O.
Deposit date:2018-06-29
Release date:2018-11-07
Last modified:2019-01-02
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design of amidobenzimidazole STING receptor agonists with systemic activity.
Nature, 564, 2018
5TX5
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RIP1 KINASE ( FLAG 1-294, C34A, C127A, C233A, C240A) WITH GSK772
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 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
Authors:Campobasso, N., Ward, P., Thrope, J.
Deposit date:2016-11-15
Release date:2017-07-05
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
6HHO
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CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH GSK547
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile
Authors:Thorpe, J.H., Harris, P.A.
Deposit date:2018-08-28
Release date:2018-12-12
Method:X-RAY DIFFRACTION (3.49 Å)
Cite:RIP1 Kinase Drives Macrophage-Mediated Adaptive Immune Tolerance in Pancreatic Cancer.
Cancer Cell, 34, 2018
5HX6
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CRYSTAL STRUCTURE OF RIP1 KINASE WITH A BENZO[B][1,4]OXAZEPIN-4-ONE
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Authors:Campobasso, N., Ward, P.
Deposit date:2016-01-29
Release date:2016-03-02
Last modified:2016-03-23
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
6OCQ
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CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH A PYRROLIDINE
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, SULFATE ION
Authors:Thorpe, J.H., Harris, P.A.
Deposit date:2019-03-25
Release date:2019-05-08
Last modified:2019-06-05
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
6R5F
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CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH DHP77
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
Authors:Thorpe, J.H., Campobasso, N., Harris, P.A.
Deposit date:2019-03-25
Release date:2019-05-01
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (3.25 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
6RLN
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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
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
6SZE
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 5-AMINO-1-PHENYLPYRAZOLE-4-CARBOXAMIDE.
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 5-Amino-1-Phenylpyrazole-4-Carboxamide, CALCIUM ION
Authors:Convery, M.A., Charnley, A.K., Shewchuk, L.
Deposit date:2019-10-02
Release date:2019-10-23
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6SZJ
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 5AMINO1TERTBUTYL3(3METHOXYPHENYL)1H PYRAZOLE4CARBOXAMIDE.
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide, CALCIUM ION
Authors:Convery, M.A., Charnley, A.K., Shewchuk, L.
Deposit date:2019-10-02
Release date:2019-12-04
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6UL8
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH (5S,6S,8R)-2-(BENZO[D]THIAZOL-5-YL)-6-HYDROXY-4,5,6,7,8,9-HEXAHYDRO-5,8-METHANOPYRAZOLO[1,5-A][1,3]DIAZOCINE-3-CARBOXAMIDE
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide, CALCIUM ION
Authors:Shewchuk, L.M., Convery, M.A.
Deposit date:2019-10-07
Release date:2019-12-04
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
4NEU
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X-RAY STRUCTURE OF RECEPTOR INTERACTING PROTEIN 1 (RIP1)KINASE DOMAIN WITH A 1-AMINOISOQUINOLINE INHIBITOR
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, MAGNESIUM ION, 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
Authors:Nolte, R.T., Ward, P., kahler, K.M., Campobasso, N.
Deposit date:2013-10-30
Release date:2013-11-20
Last modified:2014-07-02
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
5J79
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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:Receptor-interacting serine/threonine-protein kinase 2, 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, 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:2016-06-08
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
5J7B
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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:Receptor-interacting serine/threonine-protein kinase 2, 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine
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:2016-06-08
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
6HMX
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH N(4,5DIMETHYL1HPYRAZOL3YL)7METHOXY6(2METHYLPROPANE2SULFONYL)QUINOLIN4AMINE
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
Authors:Convery, M.A., Haile, P.A.
Deposit date:2018-09-13
Release date:2018-11-07
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel.
ACS Med Chem Lett, 9, 2018
6RN8
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 2(4[(1,3BENZOTHIAZOL5YL)AMINO]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)OXY)ETHYL PHOSPHATE
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION
Authors:Convery, M.A., Haile, P.A.
Deposit date:2019-05-08
Release date:2019-07-17
Last modified:2019-08-07
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6RNA
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 2({4[(1,3BENZOTHIAZOL5YL)AMINO]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL}OXY)ETHAN1OL
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
Authors:Convery, M.A., Haile, P.A.
Deposit date:2019-05-08
Release date:2019-07-17
Last modified:2019-08-07
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6D74
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DIRECT ACTIVATION OF THE EXECUTIONER DOMAIN OF MLKL BY A SELECT REPERTOIRE OF INOSITOL PHOSPHATES
Descriptor:Mixed lineage kinase domain-like protein
Authors:Royappa, G.C., McNamara, D.E., Moldoveanu, T.
Deposit date:2018-04-24
Release date:2019-05-15
Last modified:2019-07-03
Method:SOLUTION NMR
Cite:Direct Activation of Human MLKL by a Select Repertoire of Inositol Phosphate Metabolites.
Cell Chem Biol, 26, 2019
169963
PDB entries from 2020-10-14