4KSF
 
 | | Crystal Structure of Malonyl-CoA decarboxylase from Agrobacterium vitis, Northeast Structural Genomics Consortium Target RiR35 | | Descriptor: | CHLORIDE ION, Malonyl-CoA decarboxylase, NICKEL (II) ION | | Authors: | Forouhar, F, Neely, H, Seetharaman, J, Sahdev, S, Xiao, R, Ciccosanti, C, Lee, D, Everett, J.K, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-05-17 | | Release date: | 2013-06-19 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structures of malonyl-coenzyme a decarboxylase provide insights into its catalytic mechanism and disease-causing mutations.
Structure, 21, 2013
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4KS9
 | | Crystal Structure of Malonyl-CoA decarboxylase (Rmet_2797) from Cupriavidus metallidurans, Northeast Structural Genomics Consortium Target CrR76 | | Descriptor: | MAGNESIUM ION, Malonyl-CoA decarboxylase | | Authors: | Forouhar, F, Tran, T.H, Lew, S, Seetharaman, J, Xiao, R, Acton, T.B, Everett, J.K, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-05-17 | | Release date: | 2013-06-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of malonyl-coenzyme a decarboxylase provide insights into its catalytic mechanism and disease-causing mutations.
Structure, 21, 2013
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7L8K
 | | Crystal structure of human GPX4-U46C | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R. | | Deposit date: | 2020-12-31 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
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7L8Q
 | | Crystal structure of human GPX4-U46C with oxidized Cys-46 | | Descriptor: | ACETATE ION, Phospholipid hydroperoxide glutathione peroxidase | | Authors: | Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R. | | Deposit date: | 2020-12-31 | | Release date: | 2021-12-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
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7L8R
 | | Crystal structure of human GPX4-U46C mutant K48A | | Descriptor: | Isoform Cytoplasmic of Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION | | Authors: | Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R. | | Deposit date: | 2020-12-31 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
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7L8L
 | | Crystal structure of human R152H GPX4-U46C | | Descriptor: | Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION | | Authors: | Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R. | | Deposit date: | 2020-12-31 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
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7L8M
 | | Crystal structure of human GPX4-U46C mutant K48L | | Descriptor: | Phospholipid hydroperoxide glutathione peroxidase | | Authors: | Forouhar, F, Liu, H, Seibt, T, Saneto, R, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R. | | Deposit date: | 2020-12-31 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
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7MRJ
 | | Crystal structure of a novel ubiquitin-like TINCR | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Forouhar, F, Morgado-Palacin, L, Brown, J.A, Martinez, T, Pedrero, J.M.G, Reglero, C, Chaudhry, I, Vaughan, J, Rodriguez-Perales, S, Allonca, E, Granda-Diaz, R, Quinn, S.A, Fernandez, A.F, Fraga, M.F, Kim, A.L, Santos-Juanes, J, Owens, D.M, Rodrigo, J.P, Saghatelian, A, Ferrando, A.A. | | Deposit date: | 2021-05-07 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The TINCR ubiquitin-like microprotein is a tumor suppressor in squamous cell carcinoma.
Nat Commun, 14, 2023
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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: | 2024-11-13 | | 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
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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: | 2024-11-06 | | 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
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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: | 2024-11-13 | | 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
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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: | 2024-10-16 | | 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
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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: | 2024-10-16 | | 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
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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: | 2024-11-06 | | 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
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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: | 2024-11-13 | | 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
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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: | 2024-10-23 | | 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
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7U4K
 | | Crystal structure of human GPX4-U46C-R152H in complex with ML162 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide, Phospholipid hydroperoxide glutathione peroxidase | | Authors: | Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Xia, X, Soni, R.K, Stockwell, B.R. | | Deposit date: | 2022-02-28 | | Release date: | 2022-12-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
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7U4L
 | | Crystal structure of human GPX4-U46C in complex with MAC-5576 | | Descriptor: | Phospholipid hydroperoxide glutathione peroxidase, thiophene-2-carbaldehyde | | Authors: | Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R. | | Deposit date: | 2022-02-28 | | Release date: | 2022-12-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
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7U4N
 | | Crystal structure of human GPX4-U46C in complex with RSL3 | | Descriptor: | Phospholipid hydroperoxide glutathione peroxidase, methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate | | Authors: | Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Xia, X, Soni, R.K, Stockwell, B.R. | | Deposit date: | 2022-02-28 | | Release date: | 2022-12-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
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7U4M
 | | Crystal structure of human GPX4-U46C in complex with LOC1886 | | Descriptor: | 1,2-ETHANEDIOL, 4-methoxy-1H-indole-2-carbaldehyde, Phospholipid hydroperoxide glutathione peroxidase | | Authors: | Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R. | | Deposit date: | 2022-02-28 | | Release date: | 2022-12-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
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7U4J
 | | Crystal structure of human GPX4-U46C-R152H in complex with TMT10 | | Descriptor: | Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION, ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide | | Authors: | Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R. | | Deposit date: | 2022-02-28 | | Release date: | 2022-12-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
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7U4I
 | | Crystal structure of human GPX4-U46C-R152H in complex with CDS9 | | Descriptor: | 2-bromo-N-[(thiophen-2-yl)methyl]acetamide, Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION | | Authors: | Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R. | | Deposit date: | 2022-02-28 | | Release date: | 2022-12-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
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4J9T
 | | Crystal structure of a putative, de novo designed unnatural amino acid dependent metalloprotein, northeast structural genomics consortium target OR61 | | Descriptor: | ARSENIC, GLYCEROL, designed unnatural amino acid dependent metalloprotein | | Authors: | Forouhar, F, Lew, S, Seetharaman, J, Mills, J.H, Khare, S.D, Everett, J.K, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-02-17 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Computational design of an unnatural amino Acid dependent metalloprotein with atomic level accuracy.
J.Am.Chem.Soc., 135, 2013
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8UDF
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor DEL_7 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-09-28 | | Release date: | 2024-12-25 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
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8UDJ
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor DEL_2 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5 | | Authors: | Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-09-28 | | Release date: | 2024-12-25 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
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