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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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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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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7TJ0
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor SL-4-241 | | Descriptor: | (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 | | 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, 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 (2.17 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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7TIU
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46 | | Descriptor: | (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, ... | | 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 (1.65 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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5YVX
 | | Crystal structure of SDG8 CW domain in complex with H3K4me1 peptide | | Descriptor: | H3K4me1, Histone-lysine N-methyltransferase ASHH2, ZINC ION | | Authors: | Liu, Y, Huang, Y. | | Deposit date: | 2017-11-27 | | Release date: | 2018-03-14 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Uncovering the mechanistic basis for specific recognition of monomethylated H3K4 by the CW domain ofArabidopsishistone methyltransferase SDG8.
J. Biol. Chem., 293, 2018
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6M71
 | | SARS-Cov-2 RNA-dependent RNA polymerase in complex with cofactors | | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase | | Authors: | Gao, Y, Yan, L, Huang, Y, Liu, F, Cao, L, Wang, T, Wang, Q, Lou, Z, Rao, Z. | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-01 | | Last modified: | 2021-03-10 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure of the RNA-dependent RNA polymerase from COVID-19 virus.
Science, 368, 2020
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5XVW
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5XVL
 | | Crystal structure of AL2 PAL domain | | Descriptor: | PHD finger protein ALFIN-LIKE 2, SULFATE ION | | Authors: | Peng, L, Wang, L.L, Huang, Y. | | Deposit date: | 2017-06-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.629 Å) | | Cite: | Structural Analysis of the Arabidopsis AL2-PAL and PRC1 Complex Provides Mechanistic Insight into Active-to-Repressive Chromatin State Switch
J. Mol. Biol., 430, 2018
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3R5S
 | | Crystal structure of apo-ViuP | | Descriptor: | Ferric vibriobactin ABC transporter, periplasmic ferric vibriobactin-binding protein | | Authors: | Li, N, Zhang, C, Li, B, Liu, X, Huang, Y, Xu, S, Gu, L. | | Deposit date: | 2011-03-19 | | Release date: | 2012-02-08 | | Last modified: | 2012-05-30 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | Unique iron coordination in iron-chelating molecule vibriobactin helps Vibrio cholerae evade mammalian siderocalin-mediated immune response.
J.Biol.Chem., 287, 2012
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5XVJ
 | | Crystal structure of AL7 PAL domain | | Descriptor: | PHD finger protein ALFIN-LIKE 7, SULFATE ION | | Authors: | Peng, L, Wang, L.L, Huang, Y. | | Deposit date: | 2017-06-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Analysis of the Arabidopsis AL2-PAL and PRC1 Complex Provides Mechanistic Insight into Active-to-Repressive Chromatin State Switch
J. Mol. Biol., 430, 2018
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5Y21
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5Y53
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5YTT
 | | Crystal structure of YB1 cold-shock domain in complex with UCAUGU | | Descriptor: | Nuclease-sensitive element-binding protein 1, RNA (5'-R(P*UP*CP*AP*UP*GP*U)-3'), SULFATE ION | | Authors: | Yang, X, Huang, Y. | | Deposit date: | 2017-11-20 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of a Y-box binding protein 1 (YB-1)-RNA complex reveals key features and residues interacting with RNA.
J.Biol.Chem., 294, 2019
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5YTS
 | | Crystal structure of YB1 cold-shock domain in complex with UCUUCU | | Descriptor: | Nuclease-sensitive element-binding protein 1, RNA (5'-R(P*CP*UP*UP*C)-3'), SULFATE ION | | Authors: | Yang, X, Huang, Y. | | Deposit date: | 2017-11-20 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of a Y-box binding protein 1 (YB-1)-RNA complex reveals key features and residues interacting with RNA.
J.Biol.Chem., 294, 2019
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5YTV
 | | Crystal structure of YB1 cold-shock domain in complex with UCAUCU | | Descriptor: | Nuclease-sensitive element-binding protein 1, RNA (5'-R(P*UP*CP*AP*UP*CP*U)-3') | | Authors: | Yang, X, Huang, Y. | | Deposit date: | 2017-11-20 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a Y-box binding protein 1 (YB-1)-RNA complex reveals key features and residues interacting with RNA.
J.Biol.Chem., 294, 2019
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5YTX
 | | Crystal structure of YB1 cold-shock domain in complex with UCAACU | | Descriptor: | Nuclease-sensitive element-binding protein 1, RNA (5'-R(P*UP*CP*AP*AP*CP*U)-3') | | Authors: | Yang, X, Huang, Y. | | Deposit date: | 2017-11-20 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.551 Å) | | Cite: | Crystal structure of a Y-box binding protein 1 (YB-1)-RNA complex reveals key features and residues interacting with RNA.
J.Biol.Chem., 294, 2019
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5ZNL
 | | Crystal structure of PDE10A catalytic domain complexed with LHB-6 | | Descriptor: | MAGNESIUM ION, N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine, ZINC ION, ... | | Authors: | Li, Z, Huang, Y, Zhan, C.G, Luo, H.B. | | Deposit date: | 2018-04-09 | | Release date: | 2019-02-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10.
J. Med. Chem., 62, 2019
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3TGV
 | | Crystal structure of HutZ,the heme storsge protein from Vibrio cholerae | | Descriptor: | BENZOIC ACID, Heme-binding protein HutZ | | Authors: | Liu, X, Gong, J, Wang, Z, Du, Q, Wei, T, Zhu, D, Huang, Y, Xu, S, Gu, L. | | Deposit date: | 2011-08-17 | | Release date: | 2012-08-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Crystal structure of HutZ,the heme storsge protein from Vibrio cholerae
To be Published
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3TG2
 | | Crystal structure of the ISC domain of VibB in complex with isochorismate | | Descriptor: | (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid, TRIETHYLENE GLYCOL, Vibriobactin-specific isochorismatase | | Authors: | Liu, S, Zhang, C, Niu, B, Li, N, Liu, X, Liu, M, Wei, T, Zhu, D, Huang, Y, Xu, S, Gu, L. | | Deposit date: | 2011-08-17 | | Release date: | 2012-08-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.101 Å) | | Cite: | Structural insight into the ISC domain of VibB from Vibrio cholerae at atomic resolution: a snapshot just before the enzymatic reaction
Acta Crystallogr.,Sect.D, 68, 2012
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3TJ2
 | | Structure of a novel submicromolar MDM2 inhibitor | | Descriptor: | 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, POTASSIUM ION | | Authors: | Wolf, S, Huang, Y, Popowicz, G.M, Goda, S, Holak, T.A, Doemling, A. | | Deposit date: | 2011-08-23 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ugi Multicomponent Reaction Derived p53-Mdm2 Antagonists
To be published
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6A6J
 | | Crystal structure of Zebra fish Y-box protein1 (YB-1) Cold-shock domain in complex with 6mer m5C RNA | | Descriptor: | RNA (5'-R(P*CP*AP*UP*(5MC)P*U)-3'), ZINC ION, Zebra fish Y-box protein1 (YB-1) | | Authors: | Zhang, M.M, Wu, B.X, Huang, Y, Ma, J.B. | | Deposit date: | 2018-06-28 | | Release date: | 2019-06-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.255 Å) | | Cite: | RNA 5-Methylcytosine Facilitates the Maternal-to-Zygotic Transition by Preventing Maternal mRNA Decay.
Mol.Cell, 75, 2019
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