6A9W
 
 | | Structure of the bifunctional DNA primase-polymerase from phage NrS-1 | | Descriptor: | Primase | | Authors: | Guo, H.J, Li, M.J, Wang, T.L, Wu, H, Zhou, H, Xu, C.Y, Liu, X.P, Yu, F, He, J.H. | | Deposit date: | 2018-07-16 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure and biochemical studies of the bifunctional DNA primase-polymerase from phage NrS-1.
Biochem. Biophys. Res. Commun., 510, 2019
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3TPP
 | | Crystal structure of BACE1 complexed with an inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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4L36
 | | Crystal structure of the cytochrome P450 enzyme TxtE | | Descriptor: | HEME B/C, IMIDAZOLE, Putative P450-like protein | | Authors: | Yu, F, Li, M.J, Xu, C.Y, Wang, Z.J, Zhou, H, Yang, M, Chen, Y.X, Tang, L, He, J.H. | | Deposit date: | 2013-06-05 | | Release date: | 2013-12-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Structural Insights into the Mechanism for Recognizing Substrate of the Cytochrome P450 Enzyme TxtE.
Plos One, 8, 2013
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3TPJ
 | | APO structure of BACE1 | | Descriptor: | Beta-secretase 1, CHLORIDE ION, SULFATE ION, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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6M2N
 | | SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor | | Descriptor: | 3C-like proteinase, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one | | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | | Deposit date: | 2020-02-28 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
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6M2Q
 | | SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21) | | Descriptor: | 3C-like proteinase | | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | | Deposit date: | 2020-02-28 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
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6IDE
 | | Crystal structure of the Vibrio cholera VqmA-Ligand-DNA complex provides molecular mechanisms for drug design | | Descriptor: | 3,5-dimethylpyrazin-2-ol, DNA (5'-D(*AP*GP*GP*GP*GP*GP*GP*AP*AP*AP*TP*CP*CP*CP*CP*CP*CP*T)-3'), DNA (5'-D(*AP*GP*GP*GP*GP*GP*GP*AP*TP*TP*TP*CP*CP*CP*CP*CP*CP*T)-3'), ... | | Authors: | Wu, H, Li, M.J, Guo, H.J, Zhou, H, Li, B, Xu, Q, Xu, C.Y, Yu, F, He, J.H. | | Deposit date: | 2018-09-09 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Crystal structure of theVibrio choleraeVqmA-ligand-DNA complex provides insight into ligand-binding mechanisms relevant for drug design.
J. Biol. Chem., 294, 2019
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7FCZ
 | | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | | Descriptor: | N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2021-07-15 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7FD0
 | | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | | Descriptor: | N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2021-07-15 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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6JON
 | | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+ complex provide molecular mechanisms for substrate specificity | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION, Primase | | Authors: | Guo, H.J, Li, M.J, Wu, H, Yu, F, He, J.H. | | Deposit date: | 2019-03-22 | | Release date: | 2019-06-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+complex provide molecular mechanisms for substrate specificity.
Biochem.Biophys.Res.Commun., 515, 2019
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6JOP
 | | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+ complex provide molecular mechanisms for substrate specificity | | Descriptor: | MAGNESIUM ION, Primase, THYMIDINE-5'-TRIPHOSPHATE | | Authors: | Guo, H.J, Li, M.J, Wu, H, Yu, F, He, J.H. | | Deposit date: | 2019-03-22 | | Release date: | 2019-06-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.353 Å) | | Cite: | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+complex provide molecular mechanisms for substrate specificity.
Biochem.Biophys.Res.Commun., 515, 2019
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6JOQ
 | | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+ complex provide molecular mechanisms for substrate specificity | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Primase | | Authors: | Guo, H.J, Li, M.J, Wu, H, Yu, F, He, J.H. | | Deposit date: | 2019-03-22 | | Release date: | 2019-06-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+complex provide molecular mechanisms for substrate specificity.
Biochem.Biophys.Res.Commun., 515, 2019
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8W4Q
 | | Crystal structure of PDE4D complexed with CX-4945 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4R
 | | Crystal structure of PDE4D complexed with CVT-313 | | Descriptor: | 1,2-ETHANEDIOL, 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4S
 | | Crystal structure of PDE5A in complex with CVT-313 | | Descriptor: | 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4T
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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7YSX
 | | Crystal structure of PDE4D complexed with licoisoflavone A | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-13 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7YQF
 | | Crystal structure of PDE4D complexed with glycyrrhisoflavone | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-06 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8WE3
 | | Crystal structure of human FABP4 complexed with C7 | | Descriptor: | 2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Xie, H, Chen, G.F, Xu, Y.C, Li, M.J. | | Deposit date: | 2023-09-16 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3.
Eur.J.Med.Chem., 264, 2023
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6KJU
 | | Huge conformation shift of Vibrio cholerae VqmA dimer in the absence of target DNA provides insight into DNA-binding mechanisms of LuxR-type receptors | | Descriptor: | 3,5-dimethylpyrazin-2-ol, Helix-turn-helix transcriptional regulator | | Authors: | Wu, H, Li, M.J, Guo, H.J, Zhou, H, Wang, W.W, Xu, Q, Xu, C.Y, Yu, F, He, J.H. | | Deposit date: | 2019-07-23 | | Release date: | 2019-11-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Large conformation shifts of Vibrio cholerae VqmA dimer in the absence of target DNA provide insight into DNA-binding mechanisms of LuxR-type receptors.
Biochem.Biophys.Res.Commun., 520, 2019
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6LJS
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-phenylphenyl)amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LJU
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LJX
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 2-phenylazanylbenzoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LJV
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LRM
 | | Crystal structure of PDE4D catalytic domain in complex with arctigenin | | Descriptor: | 1,2-ETHANEDIOL, Arctigenin, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2021-04-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Identification of phosphodiesterase-4 as the therapeutic target of arctigenin in alleviating psoriatic skin inflammation.
J Adv Res, 33, 2021
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