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
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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: | 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
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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: | 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
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7JST
| Crystal structure of SARS-CoV-2 3CL in apo form | Descriptor: | 3C-like proteinase, PHOSPHATE ION | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-16 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
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7JT0
| Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576 | Descriptor: | 3C-like proteinase, PHOSPHATE ION, thiophene-2-carbaldehyde | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-16 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
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7JSU
| Crystal structure of SARS-CoV-2 3CL protease in complex with GC376 | Descriptor: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, PHOSPHATE ION | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-16 | Release date: | 2021-03-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
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7JT7
| Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 | Descriptor: | 3C-like proteinase, ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-17 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
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7JW8
| Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase, ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-25 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 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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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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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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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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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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7EPZ
| Overall structure of Erastin-bound xCT-4F2hc complex | Descriptor: | 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE, 2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Chi, X.M, Zhou, Q. | Deposit date: | 2021-04-28 | Release date: | 2022-04-06 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | The structure of erastin-bound xCT-4F2hc complex reveals molecular mechanisms underlying erastin-induced ferroptosis. Cell Res., 32, 2022
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