7DOV
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5Y1B
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![BU of 5y1b by Molmil](/molmil-images/mine/5y1b) | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with a berberine derivative (SYSU-00679) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 9-O-3'-quinolinium propylberberine, Beta-hexosaminidase | Authors: | Duan, Y.W, Liu, T, Zhou, Y, Tang, J.Y, Li, M, Yang, Q. | Deposit date: | 2017-07-20 | Release date: | 2018-01-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.207 Å) | Cite: | Glycoside hydrolase family 18 and 20 enzymes are novel targets of the traditional medicine berberine. J. Biol. Chem., 293, 2018
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5Y0V
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![BU of 5y0v by Molmil](/molmil-images/mine/5y0v) | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with berberine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BERBERINE, ... | Authors: | Duan, Y.W, Liu, T, Tang, J.Y, Li, M, Yang, Q. | Deposit date: | 2017-07-18 | Release date: | 2018-01-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.423 Å) | Cite: | Glycoside hydrolase family 18 and 20 enzymes are novel targets of the traditional medicine berberine. J. Biol. Chem., 293, 2018
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7VUA
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![BU of 7vua by Molmil](/molmil-images/mine/7vua) | Anaerobic hydroxyproline degradation involving C-N cleavage by a glycyl radical enzyme | Descriptor: | (4S)-4-hydroxy-D-proline, HplG | Authors: | Duan, Y, Lu, Q, Yuchi, Z, Zhang, Y. | Deposit date: | 2021-11-01 | Release date: | 2022-06-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.695 Å) | Cite: | Anaerobic Hydroxyproline Degradation Involving C-N Cleavage by a Glycyl Radical Enzyme. J.Am.Chem.Soc., 144, 2022
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5XP5
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![BU of 5xp5 by Molmil](/molmil-images/mine/5xp5) | C-Src in complex with ATP-Chf | Descriptor: | MAGNESIUM ION, Proto-oncogene tyrosine-protein kinase Src, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid | Authors: | Duan, Y, Guo, M, Dai, S, Chen, L, Chen, Y. | Deposit date: | 2017-06-01 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Remarkably Stereospecific Utilization of ATP alpha , beta-Halomethylene Analogues by Protein Kinases. J. Am. Chem. Soc., 139, 2017
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7YUF
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![BU of 7yuf by Molmil](/molmil-images/mine/7yuf) | apo human SPNS2 | Descriptor: | NbFab H-chain, NbFab L-chain, Sphingosine-1-phosphate transporter SPNS2, ... | Authors: | He, Y, Duan, Y. | Deposit date: | 2022-08-17 | Release date: | 2023-09-06 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.29 Å) | Cite: | Structural basis of Sphingosine-1-phosphate transport via human SPNS2. Cell Res., 34, 2024
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7YUD
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![BU of 7yud by Molmil](/molmil-images/mine/7yud) | FTY720p-bound human SPNS2 | Descriptor: | (2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol, NbFab L-chain, NbFab-H-chain, ... | Authors: | He, Y, Duan, Y. | Deposit date: | 2022-08-17 | Release date: | 2023-09-06 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.98 Å) | Cite: | Structural basis of Sphingosine-1-phosphate transport via human SPNS2. Cell Res., 34, 2024
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4FPD
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![BU of 4fpd by Molmil](/molmil-images/mine/4fpd) | Deprotonation of D96 in bacteriorhodopsin opens the proton uptake pathway | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, CHLORIDE ION, ... | Authors: | Wang, T, Sessions, A.O, Lunde, C.S, Rouani, S, Glaeser, R.M, Facciotti, M.T, Duan, Y. | Deposit date: | 2012-06-22 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Deprotonation of d96 in bacteriorhodopsin opens the proton uptake pathway. Structure, 21, 2013
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4U5J
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![BU of 4u5j by Molmil](/molmil-images/mine/4u5j) | C-Src in complex with Ruxolitinib | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Proto-oncogene tyrosine-protein kinase Src | Authors: | Chen, Y, Duan, Y, Chen, L. | Deposit date: | 2014-07-25 | Release date: | 2014-09-17 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | c-Src Binds to the Cancer Drug Ruxolitinib with an Active Conformation Plos One, 9, 2014
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6AIO
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![BU of 6aio by Molmil](/molmil-images/mine/6aio) | Crystal structure of p-nitrophenol 4-monooxygenase PnpA from Pseudomonas putida DLL-E4 | Descriptor: | PnpA | Authors: | Chen, Q.Z, Huang, Y, Duan, Y.J, Li, Z.K, Liu, W.D, Cui, Z.L. | Deposit date: | 2018-08-24 | Release date: | 2018-10-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Crystal structure of p-nitrophenol 4-monooxygenase PnpA from Pseudomonas putida DLL-E4: The key enzyme involved in p-nitrophenol degradation. Biochem. Biophys. Res. Commun., 504, 2018
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7E7L
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![BU of 7e7l by Molmil](/molmil-images/mine/7e7l) | The crystal structure of arylacetate decarboxylase from Olsenella scatoligenes. | Descriptor: | 4-HYDROXYPHENYLACETATE, Hydroxyphenylacetic acid decarboxylase | Authors: | Lu, Q, Duan, Y, Zhang, Y, Yuchi, Z. | Deposit date: | 2021-02-26 | Release date: | 2021-07-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | The Glycyl Radical Enzyme Arylacetate Decarboxylase from Olsenella scatoligenes Acs Catalysis, 11, 2021
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8KAE
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![BU of 8kae by Molmil](/molmil-images/mine/8kae) | 16d-bound human SPNS2 | Descriptor: | 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine, NbFab chain L, NbFab-H chain, ... | Authors: | He, Y, Duan, Y. | Deposit date: | 2023-08-03 | Release date: | 2024-01-03 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.18 Å) | Cite: | Structural basis of Sphingosine-1-phosphate transport via human SPNS2. Cell Res., 34, 2024
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8H3G
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![BU of 8h3g by Molmil](/molmil-images/mine/8h3g) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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8H3L
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![BU of 8h3l by Molmil](/molmil-images/mine/8h3l) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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8H3K
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![BU of 8h3k by Molmil](/molmil-images/mine/8h3k) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ... | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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7YUB
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![BU of 7yub by Molmil](/molmil-images/mine/7yub) | S1P-bound human SPNS2 | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, NbFab-H-chain, NbFab-L-chain, ... | Authors: | He, Y, Duan, Y. | Deposit date: | 2022-08-17 | Release date: | 2023-09-06 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Structural basis of Sphingosine-1-phosphate transport via human SPNS2. Cell Res., 34, 2024
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7Y3Z
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7XYD
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![BU of 7xyd by Molmil](/molmil-images/mine/7xyd) | Crystal structure of TMPRSS2 in complex with Nafamostat | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | Authors: | Wang, H, Liu, X, Duan, Y, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-06-01 | Release date: | 2023-12-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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7Y0F
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![BU of 7y0f by Molmil](/molmil-images/mine/7y0f) | Crystal structure of TMPRSS2 in complex with UK-371804 | Descriptor: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-06-04 | Release date: | 2023-12-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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7Y0E
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![BU of 7y0e by Molmil](/molmil-images/mine/7y0e) | Crystal structure of TMPRSS2 in complex with Camostat | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | Authors: | Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-06-04 | Release date: | 2023-12-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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7WF5
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![BU of 7wf5 by Molmil](/molmil-images/mine/7wf5) | c-Src in complex with ponatinib | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Guo, M, Duan, Y, Dai, S, Chen, X, Chen, Y. | Deposit date: | 2021-12-26 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Structural study of ponatinib in inhibiting SRC kinase. Biochem.Biophys.Res.Commun., 598, 2022
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5XP7
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![BU of 5xp7 by Molmil](/molmil-images/mine/5xp7) | C-Src in complex with ATP-CHCl | Descriptor: | GLYCEROL, MAGNESIUM ION, Proto-oncogene tyrosine-protein kinase Src, ... | Authors: | Guo, M, Dai, S, Duan, Y, Chen, L, Chen, Y. | Deposit date: | 2017-06-01 | Release date: | 2017-09-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.012 Å) | Cite: | Remarkably Stereospecific Utilization of ATP alpha , beta-Halomethylene Analogues by Protein Kinases. J. Am. Chem. Soc., 139, 2017
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5ZUM
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![BU of 5zum by Molmil](/molmil-images/mine/5zum) | Structure of dipeptidyl-peptidase III from Corallococcus sp. strain EGB | Descriptor: | ZINC ION, dipeptidyl-peptidase III | Authors: | Zhang, H, Duan, Y.J, Li, Z.K, Liu, W.D, Huang, Y, Cui, Z.L. | Deposit date: | 2018-05-08 | Release date: | 2019-06-12 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of dipeptidyl peptidase III from Corallococcus sp. strain EGB To Be Published
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6AIN
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![BU of 6ain by Molmil](/molmil-images/mine/6ain) | Crystal structure of p-nitrophenol 4-monooxygenase PnpA from Pseudomonas putida DLL-E4 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, PnpA | Authors: | Chen, Q.Z, Huang, Y, Duan, Y.J, Li, Z.K, Liu, W.D, Cui, Z.L. | Deposit date: | 2018-08-24 | Release date: | 2018-10-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Crystal structure of p-nitrophenol 4-monooxygenase PnpA from Pseudomonas putida DLL-E4: The key enzyme involved in p-nitrophenol degradation. Biochem. Biophys. Res. Commun., 504, 2018
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5Z0V
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![BU of 5z0v by Molmil](/molmil-images/mine/5z0v) | Structural insight into the Zika virus capsid encapsulating the viral genome | Descriptor: | Extracellular solute-binding protein family 1,viral genome protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Li, T, Zhao, Q, Yang, X, Chen, C, Yang, K, Wu, C, Zhang, T, Duan, Y, Xue, X, Mi, K, Ji, X, Wang, Z, Yang, H. | Deposit date: | 2017-12-21 | Release date: | 2018-04-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.913 Å) | Cite: | Structural insight into the Zika virus capsid encapsulating the viral genome. Cell Res., 28, 2018
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