5YE7
 
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | Descriptor: | N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2017-09-15 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.312 Å) | | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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5YE8
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | Descriptor: | N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide, Platelet-activating factor acetylhydrolase | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2017-09-15 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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4IVT
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide, SULFATE ION | | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2013-01-23 | | Release date: | 2013-11-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
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4IVS
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide | | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2013-01-23 | | Release date: | 2013-11-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.636 Å) | | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
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5YEA
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | Descriptor: | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2017-09-15 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.805 Å) | | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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6M07
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | | Descriptor: | (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | Authors: | Hu, H.C, Xu, Y.C. | | Deposit date: | 2020-02-20 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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6M06
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | | Descriptor: | (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | Authors: | Hu, H.C, Xu, Y.C. | | Deposit date: | 2020-02-20 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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4QR5
 | | Brd4 Bromodomain 1 complex with its novel inhibitors | | Descriptor: | Bromodomain-containing protein 4, N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide | | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | | Deposit date: | 2014-06-30 | | Release date: | 2015-07-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
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4QR3
 | | Brd4 Bromodomain 1 complex with its novel inhibitors | | Descriptor: | Bromodomain-containing protein 4, N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide | | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | | Deposit date: | 2014-06-30 | | Release date: | 2015-07-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.374 Å) | | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
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4QR4
 | | Brd4 Bromodomain 1 complex with its novel inhibitors | | Descriptor: | 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | | Deposit date: | 2014-06-30 | | Release date: | 2015-07-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
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7D6H
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7E35
 | | Crystal structure of the SARS-CoV-2 papain-like protease (PLPro) C112S mutant bound to compound S43 | | Descriptor: | N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Non-structural protein 3, ZINC ION | | Authors: | Liu, J, Wang, Y, Xu, X, Pan, L. | | Deposit date: | 2021-02-08 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development of potent and selective inhibitors targeting the papain-like protease of SARS-CoV-2.
Cell Chem Biol, 28, 2021
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7W5S
 | | A nonheme iron- and alpha-ketoglutarate- dependent halogenase that catalyzes nucleotide substrates | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, FE (II) ION, ... | | Authors: | Dai, L.H, Zhang, X, Hu, Y.M, Huang, J.W, Chen, C.C, Guo, R.T. | | Deposit date: | 2021-11-30 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and Functional Insights into a Nonheme Iron- and alpha-Ketoglutarate-Dependent Halogenase That Catalyzes Chlorination of Nucleotide Substrates.
Appl.Environ.Microbiol., 88, 2022
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7W5T
 | | A nonheme iron- and alpha-ketoglutarate- dependent halogenase that catalyzes nucleotide substrates | | Descriptor: | 2-OXOGLUTARIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Dai, L.H, Zhang, X, Hu, Y.M, Huang, J.W, Chen, C.C, Guo, R.T. | | Deposit date: | 2021-11-30 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural and Functional Insights into a Nonheme Iron- and alpha-Ketoglutarate-Dependent Halogenase That Catalyzes Chlorination of Nucleotide Substrates.
Appl.Environ.Microbiol., 88, 2022
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7W5V
 | | A nonheme iron- and alpha-ketoglutarate- dependent halogenase that catalyzes nucleotide substrates | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, FE (III) ION, ... | | Authors: | Dai, L.H, Zhang, X, Hu, Y.M, Huang, J.W, Chen, C.C, Guo, R.T. | | Deposit date: | 2021-11-30 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural and Functional Insights into a Nonheme Iron- and alpha-Ketoglutarate-Dependent Halogenase That Catalyzes Chlorination of Nucleotide Substrates.
Appl.Environ.Microbiol., 88, 2022
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4E2A
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7XGK
 | | Human renin in complex with compound1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | | Authors: | Kashima, A. | | Deposit date: | 2022-04-05 | | Release date: | 2022-08-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors.
Acs Med.Chem.Lett., 13, 2022
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7XGO
 | | Human renin in complex with compound2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | | Authors: | Kashima, A. | | Deposit date: | 2022-04-05 | | Release date: | 2022-08-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors.
Acs Med.Chem.Lett., 13, 2022
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7XGP
 | | Human renin in complex with compound3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | | Authors: | Kashima, A. | | Deposit date: | 2022-04-05 | | Release date: | 2022-09-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor.
J.Med.Chem., 65, 2022
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4TJX
 | | Crystal structure of protease-associated domain of Arabidopsis VSR1 in complex with aleurain peptide | | Descriptor: | Aleurain peptide, Vacuolar-sorting receptor 1 | | Authors: | Luo, F, Fong, Y.H, Jiang, L.W, Wong, K.B. | | Deposit date: | 2014-05-25 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | How vacuolar sorting receptor proteins interact with their cargo proteins: crystal structures of apo and cargo-bound forms of the protease-associated domain from an Arabidopsis vacuolar sorting receptor.
Plant Cell, 26, 2014
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4TJV
 | | Crystal structure of protease-associated domain of Arabidopsis vacuolar sorting receptor 1 | | Descriptor: | IODIDE ION, Vacuolar-sorting receptor 1 | | Authors: | Luo, F, Fong, Y.H, Jiang, L.W, Wong, K.B. | | Deposit date: | 2014-05-25 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | How vacuolar sorting receptor proteins interact with their cargo proteins: crystal structures of apo and cargo-bound forms of the protease-associated domain from an Arabidopsis vacuolar sorting receptor.
Plant Cell, 26, 2014
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7DNO
 | | Characterization of Peptide Ligands Against WDR5 Isolated Using Phage Display Technique | | Descriptor: | CYS-ARG-THR-LEU-PRO-PHE, WD repeat-containing protein 5 | | Authors: | Cao, J, Cao, D, Xiong, B, Li, Y, Fan, T. | | Deposit date: | 2020-12-10 | | Release date: | 2021-02-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Phage-Display Based Discovery and Characterization of Peptide Ligands against WDR5.
Molecules, 26, 2021
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6KKH
 | | Crystal structure of the oxalate bound malyl-CoA lyase from Roseiflexus castenholzii | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase, MAGNESIUM ION, ... | | Authors: | Tang, W.R, Wang, Z.G, Zhang, C.Y, Wang, C. | | Deposit date: | 2019-07-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii.
Biochem.Biophys.Res.Commun., 518, 2019
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6JUH
 | | structure of CavAb in complex with efonidipine | | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate, ... | | Authors: | Tang, L, Xu, F. | | Deposit date: | 2019-04-13 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for efonidipine block of a voltage-gated Ca2+channel.
Biochem.Biophys.Res.Commun., 513, 2019
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6KIN
 | | Crystal structure of the tri-functional malyl-CoA lyase from Roseiflexus castenholzii | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase | | Authors: | Tang, W.R, Zhang, C.Y, Wang, C, Xu, X.L. | | Deposit date: | 2019-07-19 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.527 Å) | | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii.
Biochem.Biophys.Res.Commun., 518, 2019
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