2YAT
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![BU of 2yat by Molmil](/molmil-images/mine/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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5X4J
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![BU of 5x4j by Molmil](/molmil-images/mine/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
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![BU of 5x4k by Molmil](/molmil-images/mine/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
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![BU of 5x4h by Molmil](/molmil-images/mine/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
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![BU of 5x4i by Molmil](/molmil-images/mine/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: | 2023-11-22 | 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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7DNC
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![BU of 7dnc by Molmil](/molmil-images/mine/7dnc) | Crystal structure of EV71 3C proteinase in complex with a novel inhibitor | Descriptor: | 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-09 | Release date: | 2021-05-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2. J.Med.Chem., 65, 2022
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7DPV
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![BU of 7dpv by Molmil](/molmil-images/mine/7dpv) | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin | Descriptor: | (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPP
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![BU of 7dpp by Molmil](/molmil-images/mine/7dpp) | SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPU
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![BU of 7dpu by Molmil](/molmil-images/mine/7dpu) | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-myricetin | Descriptor: | 3C-like proteinase, 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, GLYCEROL | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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5GM1
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![BU of 5gm1 by Molmil](/molmil-images/mine/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
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![BU of 5gm2 by Molmil](/molmil-images/mine/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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6M2N
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![BU of 6m2n by Molmil](/molmil-images/mine/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
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![BU of 6m2q by Molmil](/molmil-images/mine/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
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![BU of 6ide by Molmil](/molmil-images/mine/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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3TPL
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![BU of 3tpl by Molmil](/molmil-images/mine/3tpl) | 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 (2.5 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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6A9W
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![BU of 6a9w by Molmil](/molmil-images/mine/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
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![BU of 3tpp by Molmil](/molmil-images/mine/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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3TPJ
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![BU of 3tpj by Molmil](/molmil-images/mine/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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3TPR
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![BU of 3tpr by Molmil](/molmil-images/mine/3tpr) | 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 (2.55 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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8K4H
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![BU of 8k4h by Molmil](/molmil-images/mine/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
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![BU of 8k4c by Molmil](/molmil-images/mine/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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4L36
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![BU of 4l36 by Molmil](/molmil-images/mine/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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7FCZ
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![BU of 7fcz by Molmil](/molmil-images/mine/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
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![BU of 7fd0 by Molmil](/molmil-images/mine/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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8W4Q
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![BU of 8w4q by Molmil](/molmil-images/mine/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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