7TIU
 
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46 | | 分子名称: | (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, ... | | 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 (1.65 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
 | | 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
|
|
7TIV
 | | 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
|
|
7TIZ
 | | 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
|
|
7TIA
 | | 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
|
|
7TIY
 | | 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
|
|
7TJ0
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor SL-4-241 | | 分子名称: | (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 | | 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, 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 (2.17 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
 | | 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
|
|
4WV5
 | |
4WV7
 | | HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE | | 分子名称: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid, Heat shock 70 kDa protein 1A/1B | | 著者 | Kirby, C.A, Baird, J, Stams, T. | | 登録日 | 2014-11-04 | | 公開日 | 2015-01-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | The novolactone natural product disrupts the allosteric regulation of hsp70.
Chem.Biol., 22, 2015
|
|
7A9U
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide | | 分子名称: | 1,2-ETHANEDIOL, 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide, Bromodomain-containing protein 4 | | 著者 | Chung, C. | | 登録日 | 2020-09-02 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.444 Å) | | 主引用文献 | A Photoaffinity-Based Fragment-Screening Platform for Efficient Identification of Protein Ligands.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
3NEW
 | | p38-alpha complexed with Compound 10 | | 分子名称: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | | 著者 | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | | 登録日 | 2010-06-09 | | 公開日 | 2010-12-01 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
|
|
5DE1
 | | Crystal structure of human IDH1 in complex with GSK321A | | 分子名称: | (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Concha, N.O, Smallwood, A, Qi, H. | | 登録日 | 2015-08-25 | | 公開日 | 2015-10-07 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | New IDH1 mutant inhibitors for treatment of acute myeloid leukemia.
Nat.Chem.Biol., 11, 2015
|
|
5EHR
 | |
3O17
 | |
3O2M
 | |
4L03
 | |
4L04
 | |
4L06
 | |
4KZO
 | |
8SGF
 | | KLHDC2 Kelch Domain with KLHDC2 c-terminal peptide bound | | 分子名称: | GLYCEROL, HIS-SER-VAL-ASN-GLN-ARG-PHE-GLY-SER-ASN-ASN-THR-SER-GLY-SER, Kelch domain-containing protein 2 | | 著者 | Digianantonio, K.M, Bekes, M, Langley, D.R, Zimmerman, K. | | 登録日 | 2023-04-12 | | 公開日 | 2024-01-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.418 Å) | | 主引用文献 | Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
|
|
8SGE
 | | KLHDC2 Kelch Domain with ligand KDRLKZ-1 | | 分子名称: | GLYCEROL, Kelch domain-containing protein 2, [(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid | | 著者 | Digianantonio, K.M, Bekes, M, Langley, D.R, Zimmerman, K. | | 登録日 | 2023-04-12 | | 公開日 | 2024-01-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.509 Å) | | 主引用文献 | Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
|
|
8SH2
 | | KLHDC2 in complex with EloB and EloC | | 分子名称: | Elongin-B, Elongin-C, Kelch domain-containing protein 2 | | 著者 | Digianantonio, K.M, Bekes, M. | | 登録日 | 2023-04-13 | | 公開日 | 2024-01-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | ELECTRON MICROSCOPY (3.74 Å) | | 主引用文献 | Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
|
|
8QJR
 | | BRG1 bromodomain in complex with VBC via compound 17 | | 分子名称: | (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, CHLORIDE ION, Elongin-B, ... | | 著者 | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | 登録日 | 2023-09-13 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (3.17 Å) | | 主引用文献 | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
|
|
8QJT
 | | BRM (SMARCA2) Bromodomain in complex with ligand 10 | | 分子名称: | 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ... | | 著者 | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | 登録日 | 2023-09-13 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.568 Å) | | 主引用文献 | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
|
|
