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8UDQ
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BU of 8udq by Molmil
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
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UDF
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BU of 8udf by Molmil
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
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UDJ
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BU of 8udj by Molmil
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
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UDW
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BU of 8udw by Molmil
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
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UEF
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BU of 8uef by Molmil
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
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UDO
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BU of 8udo by Molmil
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
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UEA
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BU of 8uea by Molmil
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
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UDM
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BU of 8udm by Molmil
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
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Development of small molecule non-covalent coronovirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UDX
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BU of 8udx by Molmil
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
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UDP
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BU of 8udp by Molmil
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
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UEB
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BU of 8ueb by Molmil
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
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UEG
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BU of 8ueg by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 52
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
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UEH
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BU of 8ueh by Molmil
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
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
8UEI
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BU of 8uei by Molmil
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
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening
To Be Published
1SJS
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BU of 1sjs by Molmil
ACCESS TO PHOSPHORYLATION IN ISOCITRATE DEHYDROGENASE MAY OCCUR BY DOMAIN SHIFTING
Descriptor: ISOCITRATE DEHYDROGENASE
Authors:Finer-Moore, J, Stroud, R.M.
Deposit date:1997-07-08
Release date:1997-12-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Access to phosphorylation in isocitrate dehydrogenase may occur by domain shifting.
Biochemistry, 36, 1997

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