5X4J
 
 | | The crystal structure of Pyrococcus furiosus RecJ (Zn-soaking) | | Descriptor: | CHLORIDE ION, Uncharacterized protein, ZINC ION | | Authors: | Li, M.J, Yi, G.S, Yu, F, Zhou, H, Chen, J.N, Xu, C.Y, Wang, F.P, Xiao, X, He, J.H, Liu, X.P. | | Deposit date: | 2017-02-13 | | Release date: | 2018-02-14 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | The crystal structure of Pyrococcus furiosus RecJ implicates it as an ancestor of eukaryotic Cdc45.
Nucleic Acids Res., 45, 2017
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5X4K
 | | The complex crystal structure of Pyrococcus furiosus RecJ and CMP | | Descriptor: | CYTIDINE-5'-MONOPHOSPHATE, Uncharacterized protein, ZINC ION | | Authors: | Li, M.J, Yi, G.S, Yu, F, Zhou, H, Chen, J.N, Xu, C.Y, Wang, F.P, Xiao, X, He, J.H, Liu, X.P. | | Deposit date: | 2017-02-13 | | Release date: | 2018-02-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | The crystal structure of Pyrococcus furiosus RecJ implicates it as an ancestor of eukaryotic Cdc45.
Nucleic Acids Res., 45, 2017
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5X4H
 | | The crystal structure of Pyrococcus furiosus RecJ (wild-type) | | Descriptor: | MAGNESIUM ION, Uncharacterized protein | | Authors: | Li, M.J, Yi, G.S, Yu, F, Zhou, H, Chen, J.N, Xu, C.Y, Wang, F.P, Xiao, X, He, J.H, Liu, X.P. | | Deposit date: | 2017-02-13 | | Release date: | 2018-02-14 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | The crystal structure of Pyrococcus furiosus RecJ implicates it as an ancestor of eukaryotic Cdc45.
Nucleic Acids Res., 45, 2017
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5X4I
 | | Pyrococcus furiosus RecJ (D83A, Mn-soaking) | | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, Uncharacterized protein | | Authors: | Li, M.J, Yi, G.S, Yu, F, Zhou, H, Chen, J.N, Xu, C.Y, Wang, F.P, Xiao, X, He, J.H, Liu, X.P. | | Deposit date: | 2017-02-13 | | Release date: | 2018-02-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | The crystal structure of Pyrococcus furiosus RecJ implicates it as an ancestor of eukaryotic Cdc45.
Nucleic Acids Res., 45, 2017
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2YAT
 | | Crystal structure of estradiol derived metal chelate and estrogen receptor-ligand binding domain complex | | Descriptor: | ESTRADIOL-PYRIDINIUM TETRAACETIC ACID, ESTROGEN RECEPTOR, EUROPIUM ION, ... | | Authors: | Li, M.J, Greenblatt, H.M, Dym, O, Albeck, S, Degani, H, Sussman, J.L. | | Deposit date: | 2011-02-24 | | Release date: | 2011-06-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | Structure of Estradiol Metal Chelate and Estrogen Receptor Complex: The Basis for Designing a New Class of Selective Estrogen Receptor Modulators.
J.Med.Chem., 54, 2011
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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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8K4H
 | | Crystal structure of PDE4D complexed with benzbromarone | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K4C
 | | Crystal structure of PDE4D complexed with ethaverine hydrochloride | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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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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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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8HTV
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a | | Descriptor: | 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone, 3C-like proteinase | | Authors: | Su, H.X, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-12-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group.
J.Med.Chem., 66, 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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8WDO
 | | Crystal structure of PDE4D complexed with DCN | | Descriptor: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Identification of Dihydrobenzofuran Neolignans as Novel PDE4 Inhibitors and Evaluation of Antiatopic Dermatitis Efficacy in DNCB-Induced Mice Model.
J.Med.Chem., 67, 2024
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8WDN
 | | Crystal structure of PDE4D complexed with 7b-1 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification of Dihydrobenzofuran Neolignans as Novel PDE4 Inhibitors and Evaluation of Antiatopic Dermatitis Efficacy in DNCB-Induced Mice Model.
J.Med.Chem., 67, 2024
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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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5GM1
 | | Crystal structure of methyltransferase TleD complexed with SAH | | Descriptor: | O-methylransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Yu, F, Li, M.J, Xu, C.Y, Zhou, H, Sun, B, Wang, Z.J, Xu, Q, Xie, M.Y, Zuo, G, Huang, P, Wang, Q.S, He, J.H. | | Deposit date: | 2016-07-12 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Crystal structure and enantioselectivity of terpene cyclization in SAM-dependent methyltransferase TleD
Biochem.J., 473, 2016
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5GM2
 | | Crystal structure of methyltransferase TleD complexed with SAH and teleocidin A1 | | Descriptor: | (2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one, O-methylransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Yu, F, Li, M.J, Xu, C.Y, Zhou, H, Sun, B, Wang, Z.J, Xu, Q, Xie, M.Y, Zuo, G, Huang, P, Wang, Q.S, He, J.H. | | Deposit date: | 2016-07-12 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure and enantioselectivity of terpene cyclization in SAM-dependent methyltransferase TleD
Biochem.J., 473, 2016
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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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