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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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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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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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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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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1TYZ
| Crystal structure of 1-Aminocyclopropane-1-carboyxlate Deaminase from Pseudomonas | Descriptor: | 1-aminocyclopropane-1-carboxylate deaminase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Karthikeyan, S, Zhou, Q, Zhao, Z, Kao, C.L, Tao, Z, Robinson, H, Liu, H.W, Zhang, H. | Deposit date: | 2004-07-08 | Release date: | 2004-11-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Analysis of Pseudomonas 1-Aminocyclopropane-1-carboxylate Deaminase Complexes:Insight into the mechanism of unique pyrodoxial-5'-phosphate dependent cyclopropane ring opening reaction Biochemistry, 43, 2004
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1TZK
| Crystal structure of 1-aminocyclopropane-1-carboxylate-deaminase complexed with alpha-keto-butyrate | Descriptor: | 1-aminocyclopropane-1-carboxylate deaminase, 2-KETOBUTYRIC ACID, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Karthikeyan, S, Zhou, Q, Zhao, Z, Kao, C.L, Tao, Z, Robinson, H, Liu, H.W, Zhang, H. | Deposit date: | 2004-07-10 | Release date: | 2004-11-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Analysis of Pseudomonas 1-Aminocyclopropane-1-carboxylate Deaminase Complexes: Insight into the Mechanism of a Unique Pyridoxal-5'-phosphate Dependent Cyclopropane Ring-Opening Reaction Biochemistry, 43, 2004
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4N6F
| Crystal structure of Amycolatopsis orientalis BexX complexed with G6P | Descriptor: | CALCIUM ION, FRUCTOSE -6-PHOSPHATE, Putative thiosugar synthase | Authors: | Zhang, X, Zhang, Y, Kinsland, C, Sasaki, E, Sun, H.G, Lu, M.J, Liu, T, Ou, A, Li, J, Chen, Y, Liu, H, Ealick, S.E. | Deposit date: | 2013-10-11 | Release date: | 2014-05-14 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Co-opting sulphur-carrier proteins from primary metabolic pathways for 2-thiosugar biosynthesis. Nature, 509, 2014
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2BKQ
| NEDD8 protease | Descriptor: | SENTRIN-SPECIFIC PROTEASE 8 | Authors: | Shen, L.N, Liu, H, Dong, C, Xirodimas, D, Naismith, J.H, Hay, R.T. | Deposit date: | 2005-02-18 | Release date: | 2005-02-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis of Nedd8 Ubiquitin Discrimination by the Deneddylating Enzyme Nedp1 Embo J., 24, 2005
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5U6I
| Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | Deposit date: | 2016-12-08 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity. J. Med. Chem., 60, 2017
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5ZZ9
| Crystal structure of Homer2 EVH1/Drebrin PPXXF complex | Descriptor: | Homer protein homolog 2, Peptide from Drebrin | Authors: | Li, Z, Liu, H, Li, J, Liu, W, Zhang, M. | Deposit date: | 2018-05-31 | Release date: | 2018-12-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Homer Tetramer Promotes Actin Bundling Activity of Drebrin. Structure, 27, 2019
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8C9M
| HERV-K Gag immature lattice | Descriptor: | Gag protein | Authors: | Krebs, A.-S, Liu, H.-F, Zhou, Y, Rey, J.S, Levintov, L, Perilla, J.R, Bartesaghi, A, Zhang, P. | Deposit date: | 2023-01-23 | Release date: | 2023-02-01 | Last modified: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular architecture and conservation of an immature human endogenous retrovirus. Biorxiv, 2023
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4N6E
| Crystal structure of Amycolatopsis orientalis BexX/CysO complex | Descriptor: | Putative thiosugar synthase, SULFATE ION, ThiS/MoaD family protein | Authors: | Zhang, X, Zhang, Y, Kinsland, C, Sasaki, E, Sun, H.G, Lu, M.J, Liu, T, Ou, A, Li, J, Chen, Y, Liu, H, Ealick, S.E. | Deposit date: | 2013-10-11 | Release date: | 2014-05-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Co-opting sulphur-carrier proteins from primary metabolic pathways for 2-thiosugar biosynthesis. Nature, 509, 2014
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2XU8
| Structure of Pa1645 | Descriptor: | PA1645, SULFATE ION | Authors: | Abdelli, W.B, Moynie, L, McMahon, S.A, Liu, H, Alphey, M.S, Naismith, J.H. | Deposit date: | 2010-10-15 | Release date: | 2010-12-29 | Last modified: | 2015-08-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies for Assessment of Potential Targets in Early-Stage Drug Discovery Acta Crystallogr.,Sect.F, 69, 2013
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8I1T
| The asymmetric unit of P22 empty capsid | Descriptor: | Major capsid protein | Authors: | Xiao, H, Liu, H.R, Cheng, L.P. | Deposit date: | 2023-01-13 | Release date: | 2023-03-08 | Last modified: | 2023-03-15 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Assembly and Capsid Expansion Mechanism of Bacteriophage P22 Revealed by High-Resolution Cryo-EM Structures. Viruses, 15, 2023
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1RQX
| Crystal structure of ACC Deaminase complexed with Inhibitor | Descriptor: | 1-AMINOCYCLOPROPYLPHOSPHONATE, 1-aminocyclopropane-1-carboxylate deaminase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Karthikeyan, S, Zhao, Z, Kao, C.L, Zhou, Q, Tao, Z, Zhang, H, Liu, H.W. | Deposit date: | 2003-12-07 | Release date: | 2004-08-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural analysis of 1-aminocyclopropane-1-carboxylate deaminase: observation of an aminyl intermediate and identification of Tyr 294 as the active-site nucleophile. Angew.Chem.Int.Ed.Engl., 43, 2004
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8JPC
| cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 2 | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Beta-adrenergic receptor kinase 1, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Duan, J, Liu, H, Zhao, F, Yuan, Q, Ji, Y, Xu, H.E. | Deposit date: | 2023-06-11 | Release date: | 2023-08-09 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (3.07 Å) | Cite: | GPCR activation and GRK2 assembly by a biased intracellular agonist. Nature, 620, 2023
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8JPB
| cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 1 | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Beta-adrenergic receptor kinase 1, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Duan, J, Liu, H, Zhao, F, Yuan, Q, Ji, Y, Xu, H.E. | Deposit date: | 2023-06-11 | Release date: | 2023-08-09 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (3.07 Å) | Cite: | GPCR activation and GRK2 assembly by a biased intracellular agonist. Nature, 620, 2023
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2ALF
| crystal structure of human CypA mutant K131A | Descriptor: | MAGNESIUM ION, Peptidyl-prolyl cis-trans isomerase A | Authors: | Hu, H, Huang, C.-Q, Liu, H.-L, Han, Y, Chen, M.-E, Yu, L, Bi, R.-C. | Deposit date: | 2005-08-05 | Release date: | 2005-08-23 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Nuclease activity of Cyclophilin A and its structural basis TO BE PUBLISHED
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8JP1
| Crystal structure of AKR1C3 in complex with DFV | Descriptor: | 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P. | Deposit date: | 2023-06-10 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of AKR1Cs by liquiritigenin and the structural basis. Chem.Biol.Interact., 385, 2023
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2XVO
| SSO1725, a protein involved in the CRISPR/Cas pathway | Descriptor: | BETA-MERCAPTOETHANOL, SSO1725, SULFATE ION | Authors: | Reeks, J, Liu, H, Naismith, J, White, M, McMahon, S. | Deposit date: | 2010-10-26 | Release date: | 2010-12-29 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure and Mechanism of the Cmr Complex for Crispr-Mediated Antiviral Immunity. Mol.Cell, 45, 2012
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3J17
| Structure of a transcribing cypovirus by cryo-electron microscopy | Descriptor: | Structural protein VP3, Structural protein VP5, VP1 | Authors: | Yang, C, Ji, G, Liu, H, Zhang, K, Liu, G, Sun, F, Zhu, P, Cheng, L. | Deposit date: | 2011-12-25 | Release date: | 2012-04-04 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Cryo-EM structure of a transcribing cypovirus. Proc.Natl.Acad.Sci.USA, 109, 2012
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2BKR
| NEDD8 NEDP1 complex | Descriptor: | NEDDYLIN, SENTRIN-SPECIFIC PROTEASE 8 | Authors: | Shen, L.N, Liu, H, Dong, C, Xirodimas, D, Naismith, J.H, Hay, R.T. | Deposit date: | 2005-02-18 | Release date: | 2005-09-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Nedd8 Ubiquitin Discrimination by the Deneddylating Enzyme Nedp1 Embo J., 24, 2005
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2CKH
| SENP1-SUMO2 complex | Descriptor: | SENTRIN-SPECIFIC PROTEASE 1, SMALL UBIQUITIN-RELATED MODIFIER 2 | Authors: | Shen, L.N, Dong, C, Liu, H, Hay, R.T, Naismith, J.H. | Deposit date: | 2006-04-18 | Release date: | 2006-04-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The Structure of Senp1-Sumo-2 Complex Suggests a Structural Basis for Discrimination between Sumo Paralogues During Processing. Biochem.J., 397, 2006
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2K4U
| Solution structure of the SCORPION TOXIN ADWX-1 | Descriptor: | Potassium channel toxin alpha-KTx 3.6 | Authors: | Yin, S.J, Jiang, L, Yi, H, Han, S, Yang, D.W, Liu, M.L, Liu, H, Cao, Z.J, Wu, Y.L, Li, W.X. | Deposit date: | 2008-06-18 | Release date: | 2008-12-09 | Last modified: | 2021-11-10 | Method: | SOLUTION NMR | Cite: | Different Residues in Channel Turret Determining the Selectivity of ADWX-1 Inhibitor Peptide between Kv1.1 and Kv1.3 Channels J.Proteome Res., 7, 2008
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