7NHV
 
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ016 | | Descriptor: | (R)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-((4,4-dimethylpiperidin-1-yl)methyl)benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-02-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7NHH
 | |
7NI7
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ031 | | Descriptor: | (R)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxy-N-((3-hydroxy-1-(6-((3-(methylcarbamoyl)benzyl)amino)pyrimidin-4-yl)piperidin-3-yl)methyl)benzamide, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-02-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7NID
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ078 | | Descriptor: | (R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperidin-1-yl)methyl)naphthalen-1-yl)amino)methyl)piperidin-3-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-02-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7NHJ
 | |
7NI8
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ040a | | Descriptor: | (R)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-02-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
5Y63
 | | Crystal structure of Enterococcus faecalis AhpC | | Descriptor: | Alkyl hydroperoxide reductase, C subunit | | Authors: | Pan, A, Balakrishna, A.M, Grueber, G. | | Deposit date: | 2017-08-10 | | Release date: | 2017-12-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Atomic structure and enzymatic insights into the vancomycin-resistant Enterococcus faecalis (V583) alkylhydroperoxide reductase subunit C
Free Radic. Biol. Med., 115, 2017
|
|
7T1T
 | | JAK2 JH2 IN COMPLEX WITH JAK292 | | Descriptor: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2021-12-02 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies
Acs Med.Chem.Lett., 13, 2022
|
|
7OEL
 | |
7OEF
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ038 | | Descriptor: | 4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-05-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7OEE
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ019b | | Descriptor: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-05-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7OEI
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ083 | | Descriptor: | (3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-05-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7OED
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ019a | | Descriptor: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-05-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7OEH
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ059b | | Descriptor: | 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-05-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7OEG
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ040b | | Descriptor: | (R)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-05-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7OEM
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ120 | | Descriptor: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-05-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
7QBN
 | | Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Benysek, J, Busa, M, Mares, M. | | Deposit date: | 2021-11-19 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
J Enzyme Inhib Med Chem, 37, 2022
|
|
7QBL
 | |
6GLB
 | | Crystal structure of JAK3 in complex with Compound 20 (FM484) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile, ... | | Authors: | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-23 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
|
|
6BFA
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553 | | Descriptor: | 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | | Authors: | Merritt, E.A. | | Deposit date: | 2017-10-26 | | Release date: | 2017-12-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016
|
|
5W0E
 | | CREBBP bromodomain in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | | Descriptor: | 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
|
|
6ZRT
 | | Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease | | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | | Deposit date: | 2020-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
|
|
7OQL
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ094 | | Descriptor: | (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-06-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
|
|
6ZRU
 | | Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | | Descriptor: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | | Deposit date: | 2020-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
|
|
6NCJ
 | | Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors | | Descriptor: | (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, Integrase, ... | | Authors: | Nolte, R.T. | | Deposit date: | 2018-12-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.
J. Med. Chem., 62, 2019
|
|
