7TIV
 
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48 | | Descriptor: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
7TIY
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48 | | Descriptor: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
7TIW
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB54 | | Descriptor: | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, PHOSPHATE ION | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
7TIA
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14 | | Descriptor: | 3C-like proteinase nsp5, THIOCYANATE ION, benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-13 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
7TIX
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56 | | Descriptor: | 3C-like proteinase nsp5, MAGNESIUM ION, N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
7TIU
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46 | | Descriptor: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
7TIZ
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63 | | Descriptor: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
8EQE
 | | Co-crystal structure of PERK with compound 26 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.559 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
|
|
8EQ9
 | | Co-crystal structure of PERK with compound 11 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
|
|
8EQD
 | | Co-crystal structure of PERK with compound 24 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
|
|
5US4
 | | Crystal structure of human KRAS G12D mutant in complex with GDP | | Descriptor: | GLYCEROL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Tran, T, Kaplan, A, Stockwell, B.R, Tong, L. | | Deposit date: | 2017-02-13 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors.
Cell, 168, 2017
|
|
5UQW
 | | Crystal structure of human KRAS G12V mutant in complex with GDP | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L. | | Deposit date: | 2017-02-08 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors.
Cell, 168, 2017
|
|
5USJ
 | | Crystal Structure of human KRAS G12D mutant in complex with GDPNP | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L. | | Deposit date: | 2017-02-13 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors.
Cell, 168, 2017
|
|
7TJ0
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor SL-4-241 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ACETATE ION | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
|
|
