5TZX
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-chloro-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | Descriptor: | (3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | Authors: | Xu, R, Aertgeerts, K. | Deposit date: | 2016-11-22 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5H4V
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2WBD
| FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | Deposit date: | 2009-02-26 | Release date: | 2009-12-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes. Bioorg.Med.Chem.Lett., 20, 2010
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6W0Y
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6W0N
| Structure of KHK in complex with compound 2 | Descriptor: | 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | Authors: | Jasti, J. | Deposit date: | 2020-03-02 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J.Med.Chem., 63, 2020
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7EBZ
| EV-D68 in complex with 2H12 Fab (state S1) | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | Authors: | Xu, C, Cong, Y. | Deposit date: | 2021-03-11 | Release date: | 2021-03-31 | Last modified: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections. Nat Commun, 12, 2021
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7ECY
| EV-D68 in complex with 2H12 Fab (State 3) | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | Authors: | Xu, C, Cong, Y. | Deposit date: | 2021-03-13 | Release date: | 2021-03-31 | Last modified: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections. Nat Commun, 12, 2021
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7EBR
| EV-D68 in complex with 2H12 Fab (state S2) | Descriptor: | 2H12 Fab heavy chain, 2H12 Fab light chain, Capsid protein VP1, ... | Authors: | Xu, C, Cong, Y. | Deposit date: | 2021-03-10 | Release date: | 2021-03-31 | Last modified: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections. Nat Commun, 12, 2021
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7EC5
| EV-D68 in complex with 8F12 Fab | Descriptor: | 8F12 Fab heavy chain, 8F12 Fab light chain, Capsid protein VP1, ... | Authors: | Xu, C, Cong, Y. | Deposit date: | 2021-03-11 | Release date: | 2021-03-31 | Last modified: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections. Nat Commun, 12, 2021
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5FED
| EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.651 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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6W0Z
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4NWK
| Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | Descriptor: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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5VFD
| Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii | Descriptor: | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide, Beta-lactamase, ... | Authors: | Olivier, N.B, Lahiri, S. | Deposit date: | 2017-04-07 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii. Nat Microbiol, 2, 2017
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4Q3S
| Crystal structure of Schistosoma mansoni arginase in complex with inhibitor ABHPE | Descriptor: | Arginase, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | Deposit date: | 2014-04-12 | Release date: | 2014-07-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis. Biochemistry, 53, 2014
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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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5FEE
| EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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7FCZ
| Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | Descriptor: | N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2021-07-15 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis. Angew.Chem.Int.Ed.Engl., 61, 2022
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7FD0
| Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | Descriptor: | N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2021-07-15 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis. Angew.Chem.Int.Ed.Engl., 61, 2022
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4NWL
| Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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5ZXI
| Co-crystal structure of an Inhibitor in complex with human PPARdelta LBD | Descriptor: | 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid, Peroxisome proliferator-activated receptor delta | Authors: | Rani, S.T, Laxminarasimhan, A, Senaiar, R.S, Krishnamurthy, N. | Deposit date: | 2018-05-21 | Release date: | 2019-04-03 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective PPAR delta Modulators Improve Mitochondrial Function: Potential Treatment for Duchenne Muscular Dystrophy (DMD). ACS Med Chem Lett, 9, 2018
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7SFX
| 10A1 Fab in complex with CD99 peptide | Descriptor: | 10A1 Fab heavy chain, 10A1 Fab light chain, CD99 antigen peptide | Authors: | Romero, L.A, Hattori, T, Koide, S. | Deposit date: | 2021-10-04 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | High-valency Anti-CD99 Antibodies Toward the Treatment of T Cell Acute Lymphoblastic Leukemia. J.Mol.Biol., 434, 2021
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7SFH
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML102 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-03 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
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7SGH
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N | Descriptor: | (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide, 3C-like proteinase | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-05 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
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7SFB
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7SFI
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML104 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION, ... | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-03 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
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