5HQ5
| Crystal structure of fragment bound with Brd4 | Descriptor: | 7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Xu, Y.C. | Deposit date: | 2016-01-21 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of fragment bound with Brd4 to be published
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5HQ6
| Crystal structure of fragment bound with Brd4 | Descriptor: | (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Xu, Y.C. | Deposit date: | 2016-01-21 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of fragment bound with Brd4 to be published
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5HQ7
| Crystal structure of fragment bound with Brd4 | Descriptor: | Bromodomain-containing protein 4, N-ethyl-6,7-dimethoxyquinazolin-4-amine | Authors: | Chen, T.T, Xu, Y.C. | Deposit date: | 2016-01-21 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of fragment bound with Brd4 to be published
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8J9B
| LnaB-actin binary complex | Descriptor: | Actin gamma 1, Type IV secretion protein Dot | Authors: | Chen, T.T, Ouyang, S.Y. | Deposit date: | 2023-05-03 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.42 Å) | Cite: | Structure of Legionella effector LnaB-actin binary complex To Be Published
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7XQL
| complex structure of LegA15 with GNP | Descriptor: | Ankyrin repeat-containing protein, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Chen, T.T, Lin, Y.L. | Deposit date: | 2022-05-07 | Release date: | 2023-05-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.272 Å) | Cite: | Atypical Legionella GTPase effector hijacks host vesicular transport factor p115 to regulate host lipid droplet. Sci Adv, 8, 2022
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8HCY
| Legionella glycosyltransferase | Descriptor: | Dot/Icm secretion system substrate | Authors: | Chen, T.T, Ouyang, S.Y. | Deposit date: | 2022-11-03 | Release date: | 2023-11-08 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structural Basis for the Action Mechanism of Legionella Glycosyltransferase. Small Struct, 2023
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7WX6
| A Legionella acetyltransferase VipF | Descriptor: | CHLORAMPHENICOL, COENZYME A, N-acetyltransferase | Authors: | Chen, T.T, Lin, Y.L, Chen, Z, Han, A.D. | Deposit date: | 2022-02-14 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.273 Å) | Cite: | Structural basis for the acetylation mechanism of the Legionella effector VipF. Acta Crystallogr D Struct Biol, 78, 2022
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7XGV
| Legionella glucosyltransferase | Descriptor: | Lgt2 | Authors: | Chen, T.T, Ouyang, S.Y. | Deposit date: | 2022-04-06 | Release date: | 2023-04-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural Basis for the Action Mechanism of Legionella Glycosyltransferase. Small Struct, 2023
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7WX7
| complex of a legionella acetyltransferase VipF and COA/ACO | Descriptor: | ACETYL COENZYME *A, COENZYME A, N-acetyltransferase | Authors: | Chen, T.T, Lin, Y.L, Zhang, S.J, Han, A.D. | Deposit date: | 2022-02-14 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.781 Å) | Cite: | Structural basis for the acetylation mechanism of the Legionella effector VipF. Acta Crystallogr D Struct Biol, 78, 2022
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7WX5
| a Legionella acetyltransferase effector VipF | Descriptor: | ACETYL COENZYME *A, N-acetyltransferase | Authors: | Chen, T.T, Lin, Y.L, Zhang, S.J, Han, A.D. | Deposit date: | 2022-02-14 | Release date: | 2023-02-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.392 Å) | Cite: | Structural basis for the acetylation mechanism of the Legionella effector VipF. Acta Crystallogr D Struct Biol, 78, 2022
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7XGX
| Glucosyltransferase | Descriptor: | Lgt2, URIDINE-5'-DIPHOSPHATE-GLUCOSE | Authors: | Chen, T.T, Ouyang, S.Y. | Deposit date: | 2022-04-07 | Release date: | 2023-04-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structural Basis for the Action Mechanism of Legionella Glycosyltransferase. Small Struct, 2023
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7EW8
| Legionella pneumophila effector AnkD | Descriptor: | ANK_REP_REGION domain-containing protein | Authors: | Chen, T.T, Lin, Y.L. | Deposit date: | 2021-05-24 | Release date: | 2022-06-01 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (2.594 Å) | Cite: | Atypical Legionella GTPase effector hijacks host vesicular transport factor p115 to regulate host lipid droplet. Sci Adv, 8, 2022
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3UQP
| Crystal structure of Bace1 with its inhibitor | Descriptor: | Beta-secretase 1, METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE, SULFATE ION | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases J.Med.Chem., 55, 2012
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3UQW
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, SULFATE ION, ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2024-10-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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3UQU
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2024-10-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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3UQR
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3.056 Å) | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases J.Med.Chem., 55, 2012
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3UQX
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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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: | 2024-10-30 | 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: | 2024-10-16 | 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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3SHZ
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.449 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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3SHY
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.647 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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3SIE
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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4FCO
| Crystal structure of bace1 with its inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide, SULFATE ION, ... | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | Deposit date: | 2012-05-25 | Release date: | 2013-05-29 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations To be Published, 2012
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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: | 2024-10-09 | 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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4NNT
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