4DVF
| 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-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | Authors: | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | Deposit date: | 2012-02-23 | Release date: | 2013-01-16 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (1.803 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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4DON
| Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon | Descriptor: | 3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | Authors: | Xiong, B, Cao, D.Y, Chen, W.Y, Chen, T.T, Xu, Y.C, Shen, J.K. | Deposit date: | 2012-02-09 | Release date: | 2013-02-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon To be Published
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4DV9
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME), SULFATE ION | Authors: | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | Deposit date: | 2012-02-23 | Release date: | 2013-01-16 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (2.076 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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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
| 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
| 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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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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4G2W
| Crystal structure of PDE5A in complex with its inhibitor | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | Deposit date: | 2012-07-13 | Release date: | 2013-06-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5. J.Med.Chem., 55, 2012
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4G2Y
| Crystal structure of PDE5A complexed with its inhibitor | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | Deposit date: | 2012-07-13 | Release date: | 2013-06-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5. J.Med.Chem., 55, 2012
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4MXC
| Crystal structure of CMET in complex with novel inhibitor | Descriptor: | Hepatocyte growth factor receptor, N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | Deposit date: | 2013-09-26 | Release date: | 2014-10-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.632 Å) | Cite: | Discovery of Anilinopyrimidines as Dual Inhibitors of c-Met and VEGFR-2: Synthesis, SAR, and Cellular Activity ACS MED.CHEM.LETT., 5, 2014
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4NNT
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4NNS
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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
| 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
| 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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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
| 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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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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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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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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4HXL
| Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor | Descriptor: | 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide, 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 (1.52 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
| 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
| 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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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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5GGZ
| Crystal structure of novel inhibitor bound with Hsp90 | Descriptor: | Heat shock protein HSP 90-alpha, [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone | Authors: | Chen, T.T, Li, J, Xu, Y.C. | Deposit date: | 2016-06-16 | Release date: | 2017-03-08 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.015 Å) | Cite: | Novel Tetrahydropyrido[4,3-d]pyrimidines as Potent Inhibitors of Chaperone Heat Shock Protein 90 J. Med. Chem., 59, 2016
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