5TFC
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with GTP | Descriptor: | Cystic fibrosis transmembrane conductance regulator, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-24 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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5TFA
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dUTP | Descriptor: | Cystic fibrosis transmembrane conductance regulator, DEOXYURIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-24 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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5TFG
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with 5-methyl-UTP | Descriptor: | 5-Methyluridine triphosphate, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-25 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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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: | 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
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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: | 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
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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: | 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
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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: | 2022-12-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Small-molecule allosteric inhibitors of GPX4. Cell Chem Biol, 29, 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: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.69 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: | 2022-12-28 | 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: | 2022-12-28 | 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: | 2023-10-25 | 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: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Small-molecule allosteric inhibitors of GPX4. Cell Chem Biol, 29, 2022
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5TF7
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-24 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.931 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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5TFF
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with UTP | Descriptor: | Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE | Authors: | 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. | Deposit date: | 2016-09-25 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.891 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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5TGK
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dATP | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-28 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.912 Å) | Cite: | Ligand binding to a remote site thermodynamically corrects the F508del mutation in the human cystic fibrosis transmembrane conductance regulator. J. Biol. Chem., 2018
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5TF8
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dTTP | Descriptor: | Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, THYMIDINE-5'-TRIPHOSPHATE | Authors: | 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. | Deposit date: | 2016-09-24 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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5TFJ
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dCTP | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-25 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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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
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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: | 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
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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: | 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
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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: | 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
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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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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
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5TFD
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with CTP | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-24 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.891 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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5TFB
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with 7-methyl-GTP | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | Authors: | 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. | Deposit date: | 2016-09-24 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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