7C0Q
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![BU of 7c0q by Molmil](/molmil-images/mine/7c0q) | a Legionella pneumophila effector Lpg2505 | Descriptor: | GLYCEROL, effector Lpg2505 | Authors: | Chen, T.T, Han, A.D, Luo, Z.Q, McCloskey, A, Perri, K. | Deposit date: | 2020-05-01 | Release date: | 2021-02-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The metaeffector MesI regulates the activity of the Legionella effector SidI through direct protein-protein interactions. Microbes Infect., 23, 2021
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3SHY
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![BU of 3shy by Molmil](/molmil-images/mine/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
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![BU of 3sie by Molmil](/molmil-images/mine/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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3SHZ
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![BU of 3shz by Molmil](/molmil-images/mine/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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3UQP
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![BU of 3uqp by Molmil](/molmil-images/mine/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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3UQX
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![BU of 3uqx by Molmil](/molmil-images/mine/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: | 2023-11-08 | 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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3UQU
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![BU of 3uqu by Molmil](/molmil-images/mine/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: | 2023-11-08 | 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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3UQW
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![BU of 3uqw by Molmil](/molmil-images/mine/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: | 2023-11-08 | 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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3UQR
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![BU of 3uqr by Molmil](/molmil-images/mine/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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4FCO
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![BU of 4fco by Molmil](/molmil-images/mine/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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5HQ5
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![BU of 5hq5 by Molmil](/molmil-images/mine/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
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![BU of 5hq6 by Molmil](/molmil-images/mine/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
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![BU of 5hq7 by Molmil](/molmil-images/mine/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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4IVT
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![BU of 4ivt by Molmil](/molmil-images/mine/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
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![BU of 4ivs by Molmil](/molmil-images/mine/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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4FGX
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![BU of 4fgx by Molmil](/molmil-images/mine/4fgx) | Crystal structure of bace1 with novel inhibitor | Descriptor: | Beta-secretase 1, DI(HYDROXYETHYL)ETHER, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, ... | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | Deposit date: | 2012-06-05 | Release date: | 2013-01-16 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (1.59 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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4HXP
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![BU of 4hxp by Molmil](/molmil-images/mine/4hxp) | Brd4 Bromodomain 1 complex with 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE inhibitor | Descriptor: | 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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4HXN
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![BU of 4hxn by Molmil](/molmil-images/mine/4hxn) | Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor | Descriptor: | 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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4OEW
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![BU of 4oew by Molmil](/molmil-images/mine/4oew) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | Deposit date: | 2014-01-14 | Release date: | 2015-04-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57, 2014
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4OEX
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![BU of 4oex by Molmil](/molmil-images/mine/4oex) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | Deposit date: | 2014-01-14 | Release date: | 2015-04-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57, 2014
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4HXM
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![BU of 4hxm by Molmil](/molmil-images/mine/4hxm) | Brd4 Bromodomain 1 complex with N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE inhibitor | Descriptor: | Bromodomain-containing protein 4, N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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4HXO
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![BU of 4hxo by Molmil](/molmil-images/mine/4hxo) | Brd4 Bromodomain 1 complex with 3-{[(3-METHYL-1,2-OXAZOL-5-YL)METHYL]SULFANYL}[1,2,4]TRIAZOLO[4,3-A]PYRIDINE inhibitor | Descriptor: | 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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4HXK
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![BU of 4hxk by Molmil](/molmil-images/mine/4hxk) | Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor | Descriptor: | 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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4HXR
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![BU of 4hxr by Molmil](/molmil-images/mine/4hxr) | Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor | Descriptor: | Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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4HXS
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![BU of 4hxs by Molmil](/molmil-images/mine/4hxs) | Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]-1-PHENYLMETHANESULFONAMIDE inhibitor | Descriptor: | Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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