8GW4
 
 | | SARS-CoV-2 Mpro 1-302/C145A in complex with peptide 8-1 | | Descriptor: | Replicase polyprotein 1ab, peptide 8-1 | | Authors: | Liu, M, Huang, H. | | Deposit date: | 2022-09-16 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8GWS
 | | SARS-CoV-2 Mpro 1-302 c145a in complex with peptide 4 | | Descriptor: | Replicase polyprotein 1ab, VAL-LYS-LEU-GLN-ALA-ILE-PHE-ARG | | Authors: | Liu, M, Fu, Z, Huang, H. | | Deposit date: | 2022-09-17 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7E23
 | | SARS-CoV-2 spike in complex with the CA521 neutralizing antibody Fab (focused refinement on Fab-RBD) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CA521 Heavy Chain, CA521 Light Chain, ... | | Authors: | Liu, C, Song, D, Dou, C. | | Deposit date: | 2021-02-04 | | Release date: | 2021-05-05 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure and function analysis of a potent human neutralizing antibody CA521 FALA against SARS-CoV-2.
Commun Biol, 4, 2021
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8JPQ
 | | SARS-CoV-2 Mpro in complex with D-5-96 | | Descriptor: | ACETIC ACID, ALANINE, ISOLEUCINE, ... | | Authors: | Liu, M, Huang, H. | | Deposit date: | 2023-06-12 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7K0V
 | | Crystal structure of bRaf in complex with inhibitor GNE-0749 | | Descriptor: | CHLORIDE ION, N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea, Non-specific serine/threonine protein kinase | | Authors: | Yin, J, Eigenbrot, C.E, Wang, W. | | Deposit date: | 2020-09-06 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
J.Med.Chem., 64, 2021
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5ZE6
 | | CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH BPH-981 | | Descriptor: | 2-hydroxy-6-(tetradecyloxy)benzoic acid, MAGNESIUM ION, Octaprenyl diphosphate synthase | | Authors: | Han, X, Liu, W.D, Zheng, Y.Y, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-02-26 | | Release date: | 2019-02-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Lipophilic Bisphosphonates That Target Bacterial Cell Wall and Quinone Biosynthesis.
J.Med.Chem., 62, 2019
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7RSM
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6A98
 | | Crystal structure of a cyclase from Fischerella sp. TAU | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, aromatic prenyltransferase, ... | | Authors: | Hu, X.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-07-12 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Angew. Chem. Int. Ed. Engl., 57, 2018
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4FYO
 | | Crystal structure of spleen tyrosine kinase complexed with N-{(S)-1-[7-(3,4-Dimethoxy-phenylamino)-thiazolo[5,4-d]pyrimidin-5-yl]-pyrrolidin-3-yl}-terephthalamic acid | | Descriptor: | 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid, Tyrosine-protein kinase SYK | | Authors: | Kuglstatter, A, Slade, M. | | Deposit date: | 2012-07-05 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Rational design of highly selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 55, 2012
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4FZ6
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6A8X
 | | Crystal structure of a apo form cyclase from Fischerella sp. | | Descriptor: | CALCIUM ION, aromatic prenyltransferase | | Authors: | Hu, X.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-07-11 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Angew. Chem. Int. Ed. Engl., 57, 2018
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5ZZD
 | | Crystal structure of a protein from Aspergillus flavus | | Descriptor: | O-methyltransferase lepI, S-ADENOSYLMETHIONINE | | Authors: | Chang, Z.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-05-31 | | Release date: | 2019-06-05 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of LepI, a multifunctional SAM-dependent enzyme which catalyzes pericyclic reactions in leporin biosynthesis.
Org.Biomol.Chem., 17, 2019
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6A92
 | | Crystal structure of a cyclase Filc1 from Fischerella sp. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Hu, X.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-07-11 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Angew. Chem. Int. Ed. Engl., 57, 2018
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4FYN
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6IQD
 | | Crystal structure of Alcohol dehydrogenase from Geobacillus stearothermophilus | | Descriptor: | Alcohol dehydrogenase, ZINC ION | | Authors: | Xue, S, Feng, Y, Guo, X, Zhao, Z. | | Deposit date: | 2018-11-07 | | Release date: | 2019-06-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Characterization of the substrate scope of an alcohol dehydrogenase commonly used as methanol dehydrogenase.
Bioorg.Med.Chem.Lett., 29, 2019
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5ZXA
 | | Crystal structure of fibronectin-binding protein Apa mutant from Mycobacterium tuberculosis | | Descriptor: | Alanine and proline-rich secreted protein Apa, GLYCEROL, MERCURY (II) ION | | Authors: | Gao, J, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-05-18 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Functional and structural investigations of fibronectin-binding protein Apa from Mycobacterium tuberculosis.
Biochim Biophys Acta Gen Subj, 1863, 2019
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5ZX9
 | | Crystal structure of apo form fibronectin-binding protein Apa from Mycobacterium tuberculosis | | Descriptor: | Alanine and proline-rich secreted protein Apa, GLYCEROL | | Authors: | Gao, J, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-05-18 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Functional and structural investigations of fibronectin-binding protein Apa from Mycobacterium tuberculosis.
Biochim Biophys Acta Gen Subj, 1863, 2019
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6A9F
 | | Crystal structure of a cyclase from Fischerella sp. TAU in complex with 4-(1H-Indol-3-yl)butan-2-one | | Descriptor: | 4-(1~{H}-indol-3-yl)butan-2-one, CALCIUM ION, GLYCEROL, ... | | Authors: | Hu, X.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-07-13 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Angew. Chem. Int. Ed. Engl., 57, 2018
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7RVO
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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6A99
 | | Crystal structure of a Stig cyclases Fisc from Fischerella sp. TAU in complex with (3Z)-3-(1-methyl-2-pyrrolidinylidene)-3H-indole | | Descriptor: | (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Hu, X.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-07-12 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Angew. Chem. Int. Ed. Engl., 57, 2018
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7RVS
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVR
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RW0
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 | | Descriptor: | 3C-like proteinase, N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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6ADU
 | | Crystal structure of an enzyme in complex with ligand C | | Descriptor: | (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Tan, X.K, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-08-02 | | Release date: | 2019-08-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement.
Angew.Chem.Int.Ed.Engl., 57, 2018
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7RVM
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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