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PDB: 38 件
5USJ
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Crystal Structure of human KRAS G12D mutant in complex with GDPNP
分子名称: GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L.
登録日2017-02-13
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Multivalent Small-Molecule Pan-RAS Inhibitors.
Cell, 168, 2017
7L8K
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Crystal structure of human GPX4-U46C
分子名称: 1,2-ETHANEDIOL, GLYCEROL, PHOSPHATE ION, ...
著者Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R.
登録日2020-12-31
公開日2021-12-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
7L8Q
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Crystal structure of human GPX4-U46C with oxidized Cys-46
分子名称: ACETATE ION, Phospholipid hydroperoxide glutathione peroxidase
著者Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R.
登録日2020-12-31
公開日2021-12-29
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
7L8R
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Crystal structure of human GPX4-U46C mutant K48A
分子名称: Isoform Cytoplasmic of Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION
著者Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R.
登録日2020-12-31
公開日2021-12-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
7L8L
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Crystal structure of human R152H GPX4-U46C
分子名称: Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION
著者Forouhar, F, Liu, H, Seibt, T, Saneto, R, Wigby, K, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R.
登録日2020-12-31
公開日2021-12-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
7L8M
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Crystal structure of human GPX4-U46C mutant K48L
分子名称: Phospholipid hydroperoxide glutathione peroxidase
著者Forouhar, F, Liu, H, Seibt, T, Saneto, R, Friedman, J, Xia, X, Shchepinov, M.S, Ramesh, S, Conrad, M, Stockwell, B.R.
登録日2020-12-31
公開日2021-12-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Patient-derived variant of GPX4 reveals the structural basis for its catalytic activity and degradation mechanism
Nat.Chem.Biol., 2021
7JST
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Crystal structure of SARS-CoV-2 3CL in apo form
分子名称: 3C-like proteinase, PHOSPHATE ION
著者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.
登録日2020-08-16
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
7JT0
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Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576
分子名称: 3C-like proteinase, PHOSPHATE ION, thiophene-2-carbaldehyde
著者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.
登録日2020-08-16
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
7JW8
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Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1
分子名称: 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
著者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.
登録日2020-08-25
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
7JSU
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Crystal structure of SARS-CoV-2 3CL protease in complex with GC376
分子名称: 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, PHOSPHATE ION
著者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.
登録日2020-08-16
公開日2021-03-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
7JT7
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Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4
分子名称: 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
著者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.
登録日2020-08-17
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
7TIV
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48
分子名称: (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
著者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.
登録日2022-01-14
公開日2022-05-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献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
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48
分子名称: (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, ...
著者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.
登録日2022-01-14
公開日2022-05-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献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
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63
分子名称: (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, ...
著者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.
登録日2022-01-14
公開日2022-05-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献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
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB54
分子名称: (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
著者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.
登録日2022-01-14
公開日2022-05-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献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
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14
分子名称: 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
著者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.
登録日2022-01-13
公開日2022-05-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献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
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56
分子名称: 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
著者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.
登録日2022-01-14
公開日2022-05-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
7U4L
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Crystal structure of human GPX4-U46C in complex with MAC-5576
分子名称: Phospholipid hydroperoxide glutathione peroxidase, thiophene-2-carbaldehyde
著者Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R.
登録日2022-02-28
公開日2022-12-07
最終更新日2022-12-28
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
7U4K
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Crystal structure of human GPX4-U46C-R152H in complex with ML162
分子名称: 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
著者Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Xia, X, Soni, R.K, Stockwell, B.R.
登録日2022-02-28
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
7U4N
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Crystal structure of human GPX4-U46C in complex with RSL3
分子名称: 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
著者Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Xia, X, Soni, R.K, Stockwell, B.R.
登録日2022-02-28
公開日2022-12-07
最終更新日2022-12-28
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
7U4M
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Crystal structure of human GPX4-U46C in complex with LOC1886
分子名称: 1,2-ETHANEDIOL, 4-methoxy-1H-indole-2-carbaldehyde, Phospholipid hydroperoxide glutathione peroxidase
著者Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R.
登録日2022-02-28
公開日2022-12-07
最終更新日2022-12-28
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
7U4J
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Crystal structure of human GPX4-U46C-R152H in complex with TMT10
分子名称: Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION, ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide
著者Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R.
登録日2022-02-28
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
7U4I
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Crystal structure of human GPX4-U46C-R152H in complex with CDS9
分子名称: 2-bromo-N-[(thiophen-2-yl)methyl]acetamide, Phospholipid hydroperoxide glutathione peroxidase, THIOCYANATE ION
著者Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R.
登録日2022-02-28
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
5TF7
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Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION
著者Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F.
登録日2016-09-24
公開日2018-05-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.931 Å)
主引用文献Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
5TFF
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Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with UTP
分子名称: Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE
著者Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F.
登録日2016-09-25
公開日2018-05-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.891 Å)
主引用文献Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published

 

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