2KAW
 
 | | NMR structure of the mDvl1 PDZ domain in complex with its inhibitor | | Descriptor: | Segment polarity protein dishevelled homolog DVL-1, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | | Authors: | Lee, H.J, Shao, Y, Wang, N.X, Shi, D.L, Zheng, J.J. | | Deposit date: | 2008-11-17 | | Release date: | 2009-09-15 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Sulindac inhibits canonical Wnt signaling by blocking the PDZ domain of the protein Dishevelled.
Angew.Chem.Int.Ed.Engl., 48, 2009
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1MC7
 | | Solution Structure of mDvl1 PDZ domain | | Descriptor: | Segment polarity protein dishevelled homolog DVL-1 | | Authors: | Wong, H.-C, Bourdelas, A, Shao, Y, Wu, D, Shi, D.L, Zheng, J. | | Deposit date: | 2002-08-05 | | Release date: | 2003-09-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Direct binding of the PDZ domain of Dishevelled to a conserved internal sequence in the C-terminal region of Frizzled
Mol.Cell, 12, 2003
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5FOZ
 | | De novo structure of the binary mosquito larvicide BinAB at pH 10 | | Descriptor: | LARVICIDAL TOXIN PROTEIN, SODIUM ION, TOXIN | | Authors: | Colletier, J.P, Sawaya, M.R, Gingery, M, Rodriguez, J.A, Cascio, D, Brewster, A.S, Michels-Clark, T, Boutet, S, Williams, G.J, Messerschmidt, M, DePonte, D.P, Sierra, R.G, Laksmono, H, Koglin, J.E, Hunter, M.S, W Park, H, Uervirojnangkoorn, M, Bideshi, D.L, Brunger, A.T, Federici, B.A, Sauter, N.K, Eisenberg, D.S. | | Deposit date: | 2015-11-26 | | Release date: | 2016-10-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | De Novo Phasing with X-Ray Laser Reveals Mosquito Larvicide Binab Structure.
Nature, 539, 2016
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5FOY
 | | De novo structure of the binary mosquito larvicide BinAB at pH 7 | | Descriptor: | 41.9 KDA INSECTICIDAL TOXIN, LARVICIDAL TOXIN 51 KDA PROTEIN | | Authors: | Colletier, J.P, Sawaya, M.R, Gingery, M, Rodriguez, J.A, Cascio, D, Brewster, A.S, Michels-Clark, T, Boutet, S, Williams, G.J, Messerschmidt, M, DePonte, D.P, Sierra, R.G, Laksmono, H, Koglin, J.E, Hunter, M.S, W Park, H, Uervirojnangkoorn, M, Bideshi, D.L, Brunger, A.T, Federici, B.A, Sauter, N.K, Eisenberg, D.S. | | Deposit date: | 2015-11-26 | | Release date: | 2016-10-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | De Novo Phasing with X-Ray Laser Reveals Mosquito Larvicide Binab Structure.
Nature, 539, 2016
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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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8UEF
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 32 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-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, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-10-01 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.96 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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8UDO
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 15 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-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: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.78 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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8UDQ
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 1 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, SODIUM 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 (2.12 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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8UDW
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 2 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-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: | 2023-09-29 | | Release date: | 2024-12-25 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.1 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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8UDP
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 14 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-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: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.75 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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8UEB
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 30 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-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, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-09-30 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.03 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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8UEG
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 27 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-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, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-10-01 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.21 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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8UEA
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 29 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-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, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-09-30 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.94 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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8UEH
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 31 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-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, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-10-01 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.88 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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8UEI
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 28 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-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, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-10-01 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.71 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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8UDM
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 16 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-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: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.55 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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8UDX
 | | Crystal structure of SARS-CoV-2 3CL protease with C145 sulfinic acid in complex with inhibitor 17 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase | | 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: | 2023-09-29 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.79 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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8UDY
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 25 | | Descriptor: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide, 3C-like proteinase nsp5, CALCIUM 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: | 2023-09-29 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.91 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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8UE0
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 47 | | Descriptor: | 2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-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, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-09-29 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.16 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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5G37
 | | MR structure of the binary mosquito larvicide BinAB at pH 5 | | Descriptor: | 41.9 KDA INSECTICIDAL TOXIN, LARVICIDAL TOXIN 51 KDA PROTEIN | | Authors: | Colletier, J.P, Sawaya, M.R, Gingery, M, Rodriguez, J.A, Cascio, D, Brewster, A.S, Michels-Clark, T, Boutet, S, Williams, G.J, Messerschmidt, M, DePonte, D.P, Sierra, R.G, Laksmono, H, Koglin, J.E, Hunter, M.S, W Park, H, Uervirojnangkoorn, M, Bideshi, D.L, Brunger, A.T, Federici, B.A, Sauter, N.K, Eisenberg, D.S. | | Deposit date: | 2016-04-24 | | Release date: | 2016-10-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | De Novo Phasing with X-Ray Laser Reveals Mosquito Larvicide Binab Structure.
Nature, 539, 2016
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