Author results

3UQP
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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:2013-01-16
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
3UQR
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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:2013-01-16
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
3UQU
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CRYSTAL STRUCTURE OF BACE1 WITH ITS INHIBITOR
Descriptor:Beta-secretase 1, 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, SULFATE ION, ...
Authors:Chen, T.T., Chen, W.Y., Xu, Y.C.
Deposit date:2011-11-21
Release date:2012-11-21
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
3UQW
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CRYSTAL STRUCTURE OF BACE1 WITH ITS INHIBITOR
Descriptor:Beta-secretase 1, 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, SULFATE ION
Authors:Chen, T.T., Chen, W.Y., Xu, Y.C.
Deposit date:2011-11-21
Release date:2012-11-21
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
3UQX
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CRYSTAL STRUCTURE OF BACE1 WITH ITS INHIBITOR
Descriptor:Beta-secretase 1, 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, SULFATE ION, ...
Authors:Chen, T.T., Chen, W.Y., Xu, Y.C.
Deposit date:2011-11-21
Release date:2012-11-21
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
4DON
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BRD4 BROMODOMAIN 1 COMPLEX WITH A FRAGMENT 3,4-DIHYDRO-3-METHYL-2(1H)-QUINAZOLINON
Descriptor:Bromodomain-containing protein 4, 3-methyl-3,4-dihydroquinazolin-2(1H)-one
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:2019-12-25
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
4DV9
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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
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
4DVF
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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
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
4FCO
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CRYSTAL STRUCTURE OF BACE1 WITH ITS INHIBITOR
Descriptor:Beta-secretase 1, SULFATE ION, 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, ...
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
4IVS
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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
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
4IVT
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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
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
3SYY
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CRYSTAL STRUCTURE OF AN ALKALINE EXONUCLEASE (LHK-EXO) FROM LARIBACTER HONGKONGENSIS
Descriptor:Exonuclease, MAGNESIUM ION
Authors:Yang, W., Chen, W.Y., Wang, H., Zhang, Q., Zhou, W., Bartlam, M., Watt, R.M., Rao, Z.
Deposit date:2011-07-18
Release date:2012-02-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and functional insight into the mechanism of an alkaline exonuclease from Laribacter hongkongensis.
Nucleic Acids Res., 39, 2011
3SZ4
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CRYSTAL STRUCTURE OF LHK-EXO IN COMPLEX WITH DAMP
Descriptor:Exonuclease, MAGNESIUM ION, 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
Authors:Yang, W., Chen, W.Y., Wang, H., Zhang, Q., Zhou, W., Bartlam, M., Watt, R.M., Rao, Z.
Deposit date:2011-07-18
Release date:2012-02-15
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Structural and functional insight into the mechanism of an alkaline exonuclease from Laribacter hongkongensis.
Nucleic Acids Res., 39, 2011
3SZ5
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CRYSTAL STRUCTURE OF LHK-EXO IN COMPLEX WITH 5-PHOSPHORYLATED OLIGOTHYMIDINE (DT)4
Descriptor:Exonuclease, 5'-D(P*TP*TP*TP*T)-3', MAGNESIUM ION
Authors:Yang, W., Chen, W.Y., Wang, H., Zhang, Q., Zhou, W., Bartlam, M., Watt, R.M., Rao, Z.
Deposit date:2011-07-18
Release date:2012-02-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural and functional insight into the mechanism of an alkaline exonuclease from Laribacter hongkongensis.
Nucleic Acids Res., 39, 2011
5ZAP
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ATOMIC STRUCTURE OF THE HERPES SIMPLEX VIRUS TYPE 2 B-CAPSID
Descriptor:Major capsid protein, Triplex capsid protein 2, Triplex capsid protein 1, ...
Authors:Yuan, S., Wang, J.L., Zhu, D.J., Wang, N., Gao, Q., Chen, W.Y., Tang, H., Wang, J.Z., Zhang, X.Z., Liu, H.R., Rao, Z.H., Wang, X.X.
Deposit date:2018-02-08
Release date:2018-04-18
Last modified:2018-09-05
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structure of a herpesvirus capsid at 3.1 angstrom.
Science, 360, 2018
6DGB
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CRYSTAL STRUCTURE OF THE C-TERMINAL CATALYTIC DOMAIN OF IS1535 TNPA, AN IS607-LIKE SERINE RECOMBINASE
Descriptor:IS607 family transposase IS1535
Authors:Chen, W.Y., Hancock, S.P., Cascio, D., Johnson, R.C.
Deposit date:2018-05-17
Release date:2018-07-18
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Multiple serine transposase dimers assemble the transposon-end synaptic complex during IS607-family transposition.
Elife, 7, 2018
4FGX
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CRYSTAL STRUCTURE OF BACE1 WITH NOVEL INHIBITOR
Descriptor:Beta-secretase 1, 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, SULFATE ION, ...
Authors:Chen, T.T., Chen, W.Y., Li, L., Xu, Y.C.
Deposit date:2012-06-05
Release date:2013-01-16
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
4HXK
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BRD4 BROMODOMAIN 1 COMPLEX WITH 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
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:2019-07-17
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
4HXL
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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:Bromodomain-containing protein 4, 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
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:2013-06-19
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
4HXM
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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:2013-06-19
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
4HXN
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BRD4 BROMODOMAIN 1 COMPLEX WITH 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
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:2013-06-19
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
4HXO
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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:Bromodomain-containing protein 4, 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
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:2019-07-17
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
4HXP
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BRD4 BROMODOMAIN 1 COMPLEX WITH 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
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:2013-06-19
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
4HXR
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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:2013-06-19
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
4HXS
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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:2013-06-19
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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