4MSU
| Human GKRP bound to AMG-6861 and Sorbitol-6-phosphate | Descriptor: | 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | Authors: | Ashton, K.S, Andrews, K.L, Bryan, M.C, Chen, J, Chen, K, Chen, M, Chmait, S, Croghan, M, Cupples, R, Fotsch, C, Helmering, J, Jordan, S.R, Kurzeja, R.J, Michelsen, K, Pennington, L.D, Poon, S.F, Sivits, G, Van, G, Vonderfecht, S.L, Wahl, R.C, Zhang, J, Lloyd, D.J, Hale, C, St Jean, D.J. | Deposit date: | 2013-09-18 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 1. Discovery of a Novel Tool Compound for in Vivo Proof-of-Concept. J.Med.Chem., 57, 2014
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4N0T
| Core structure of the U6 small nuclear ribonucleoprotein at 1.7 Angstrom resolution | Descriptor: | SULFATE ION, U4/U6 snRNA-associated-splicing factor PRP24, U6 snRNA | Authors: | Montemayor, E.J, Curran, E.C, Liao, H, Andrews, K.L, Treba, C.N, Butcher, S.E, Brow, D.A. | Deposit date: | 2013-10-02 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Core structure of the U6 small nuclear ribonucleoprotein at 1.7- angstrom resolution. Nat.Struct.Mol.Biol., 21, 2014
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7JQD
| Crystal Structure of PAC1r in complex with peptide antagonist | Descriptor: | Peptide-43, Pituitary adenylate cyclase-activating polypeptide type I receptor | Authors: | Piper, D.E, Hu, E, Fang-Tsao, H. | Deposit date: | 2020-08-10 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model. J.Med.Chem., 64, 2021
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5IPJ
| Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor. | Descriptor: | 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Mohr, C. | Deposit date: | 2016-03-09 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors. J.Med.Chem., 59, 2016
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4Z7P
| X-ray structure of racemic ShK Q16K toxin | Descriptor: | Potassium channel toxin kappa-stichotoxin-She1a, SULFATE ION | Authors: | Sickmier, E.A. | Deposit date: | 2015-04-07 | Release date: | 2015-09-09 | Last modified: | 2015-09-23 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Pharmaceutical Optimization of Peptide Toxins for Ion Channel Targets: Potent, Selective, and Long-Lived Antagonists of Kv1.3. J.Med.Chem., 58, 2015
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5KZI
| Crystal structure of human Pim-1 kinase in complex with an imidazopyridazine inhibitor. | Descriptor: | Serine/threonine-protein kinase pim-1, ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine | Authors: | Mohr, C. | Deposit date: | 2016-07-25 | Release date: | 2016-11-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
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4PX5
| Human GKRP bound to AMG-0696 and Sorbitol-6-phosphate | Descriptor: | D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ... | Authors: | Jordan, S.R, Chmait, S. | Deposit date: | 2014-03-21 | Release date: | 2015-05-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding To be Published
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4PX3
| Human GKRP bound to AMG-3295 and Sorbitol-6-phosphate | Descriptor: | D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ... | Authors: | Jordan, S.R, Chmait, S. | Deposit date: | 2014-03-21 | Release date: | 2015-05-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding To be Published
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4X7N
| Co-crystal Structure of PERK bound to 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor | Descriptor: | 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, L(+)-TARTARIC ACID | Authors: | Shaffer, P.L, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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4WSY
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4WT6
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4X7J
| Co-crystal Structure of PERK with 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide inhibitor | Descriptor: | 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, L(+)-TARTARIC ACID | Authors: | Shaffer, P.L, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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4WRS
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4X7K
| Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor | Descriptor: | 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, ... | Authors: | Shaffer, P.L, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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4X7O
| Co-crystal Structure of PERK bound to 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone inhibitor | Descriptor: | 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | Authors: | Shaffer, P.L, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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4X7H
| Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor | Descriptor: | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide, SULFATE ION | Authors: | Shaffer, P.L, Bellon, S.F, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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4X7L
| Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor | Descriptor: | 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, ... | Authors: | Shaffer, P.L, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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4TPP
| 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors | Descriptor: | 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone, GLYCEROL, SULFATE ION, ... | Authors: | Chmait, S. | Deposit date: | 2014-06-09 | Release date: | 2014-12-17 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility. Bioorg.Med.Chem., 22, 2014
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4TPM
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4RPV
| co-crystal structure of Pim1 with compound 3 | Descriptor: | (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1 | Authors: | Huang, X. | Deposit date: | 2014-10-31 | Release date: | 2015-02-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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4TY1
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4U6R
| Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide, ... | Authors: | Mohr, C. | Deposit date: | 2014-07-29 | Release date: | 2014-10-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability. Acs Med.Chem.Lett., 6, 2015
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4U79
| Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor. | Descriptor: | Mitogen-activated protein kinase 10, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide | Authors: | Mohr, C. | Deposit date: | 2014-07-30 | Release date: | 2014-10-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability. Acs Med.Chem.Lett., 6, 2015
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5EOL
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6CNU
| Crystal Structure of JzTX-V | Descriptor: | BROMIDE ION, GLYCEROL, JzTx-V, ... | Authors: | Min, X, Wang, Z. | Deposit date: | 2018-03-09 | Release date: | 2019-03-06 | Last modified: | 2020-03-04 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Discovery of Tarantula Venom-Derived NaV1.7-Inhibitory JzTx-V Peptide 5-Br-Trp24 Analogue AM-6120 with Systemic Block of Histamine-Induced Pruritis. J. Med. Chem., 61, 2018
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