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PDB: 621 件
3UQX
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Crystal structure of BACE1 with its inhibitor
分子名称: 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, ...
著者Chen, T.T, Chen, W.Y, Xu, Y.C.
登録日2011-11-21
公開日2012-11-21
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献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
分子名称: 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
著者Chen, T.T, Chen, W.Y, Xu, Y.C.
登録日2011-11-21
公開日2012-11-21
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
7WX6
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A Legionella acetyltransferase VipF
分子名称: CHLORAMPHENICOL, COENZYME A, N-acetyltransferase
著者Chen, T.T, Lin, Y.L, Chen, Z, Han, A.D.
登録日2022-02-14
公開日2022-09-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.273 Å)
主引用文献Structural basis for the acetylation mechanism of the Legionella effector VipF.
Acta Crystallogr D Struct Biol, 78, 2022
7WX7
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complex of a legionella acetyltransferase VipF and COA/ACO
分子名称: ACETYL COENZYME *A, COENZYME A, N-acetyltransferase
著者Chen, T.T, Lin, Y.L, Zhang, S.J, Han, A.D.
登録日2022-02-14
公開日2023-02-22
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.781 Å)
主引用文献Structural basis for the acetylation mechanism of the Legionella effector VipF.
Acta Crystallogr D Struct Biol, 78, 2022
4OEW
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Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Ren, J, Xu, Y.C.
登録日2014-01-14
公開日2015-04-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
7WX5
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a Legionella acetyltransferase effector VipF
分子名称: ACETYL COENZYME *A, N-acetyltransferase
著者Chen, T.T, Lin, Y.L, Zhang, S.J, Han, A.D.
登録日2022-02-14
公開日2023-02-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.392 Å)
主引用文献Structural basis for the acetylation mechanism of the Legionella effector VipF.
Acta Crystallogr D Struct Biol, 78, 2022
7XGX
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Glucosyltransferase
分子名称: Lgt2, URIDINE-5'-DIPHOSPHATE-GLUCOSE
著者Chen, T.T, Ouyang, S.Y.
登録日2022-04-07
公開日2023-04-12
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Structural Basis for the Action Mechanism of Legionella Glycosyltransferase.
Small Struct, 2023
7XQL
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complex structure of LegA15 with GNP
分子名称: Ankyrin repeat-containing protein, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Chen, T.T, Lin, Y.L.
登録日2022-05-07
公開日2023-05-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.272 Å)
主引用文献Atypical Legionella GTPase effector hijacks host vesicular transport factor p115 to regulate host lipid droplet.
Sci Adv, 8, 2022
4OEX
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Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Ren, J, Xu, Y.C.
登録日2014-01-14
公開日2015-04-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
4FGX
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Crystal structure of bace1 with novel inhibitor
分子名称: 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, ...
著者Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C.
登録日2012-06-05
公開日2013-01-16
最終更新日2021-09-15
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献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
6ZBU
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BU of 6zbu by Molmil
Crystal structure of an NCoR1BBD2-BCL6BTB chimera in complex with the NcoR1 BBD1 corepressor peptide
分子名称: GLYCEROL, Nuclear receptor corepressor 1, Nuclear receptor corepressor 1,B-cell lymphoma 6 protein, ...
著者Zacharchenko, T, Wright, S.C.
登録日2020-06-09
公開日2020-12-02
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone.
Iucrj, 8, 2021
6TWN
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BU of 6twn by Molmil
Crystal structure of Talin1 R7R8 in complex with CDK1 (206-223)
分子名称: CHLORIDE ION, Cyclin-dependent kinase 1, GLYCEROL, ...
著者Zacharchenko, T, Muench, S.P, Goult, B.T.
登録日2020-01-13
公開日2021-05-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Talin mechanosensitivity is modulated by a direct interaction with cyclin-dependent kinase-1.
J.Biol.Chem., 297, 2021
4HXN
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Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor
分子名称: 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one, Bromodomain-containing protein 4
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献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
分子名称: 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide, Bromodomain-containing protein 4
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献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
分子名称: 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine, Bromodomain-containing protein 4
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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
分子名称: 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone, Bromodomain-containing protein 4
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献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
分子名称: Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献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
分子名称: Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献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
分子名称: Bromodomain-containing protein 4, N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献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
分子名称: 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
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4IVT
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Crystal structure of BACE1 with its inhibitor
分子名称: Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide, SULFATE ION
著者Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C.
登録日2013-01-23
公開日2013-11-13
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
6XXS
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Crystal structure of an NCoR1BBD2-BCL6BTB chimera in complex with the NcoR1 BBD1 corepressor peptide.
分子名称: B-cell lymphoma 6 protein, Nuclear receptor corepressor 1
著者Zacharchenko, T, Wright, S.C.
登録日2020-01-28
公開日2020-12-02
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone.
Iucrj, 8, 2021
4IVS
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Crystal structure of BACE1 with its inhibitor
分子名称: Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
著者Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C.
登録日2013-01-23
公開日2013-11-13
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.636 Å)
主引用文献Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
6XYX
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Crystal structure of the BCL6 BTB domain in complex with the NCoR1 BBD corepressor peptide
分子名称: 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, Nuclear receptor corepressor 1, ...
著者Zacharchenko, T, Wright, S.C.
登録日2020-01-31
公開日2020-12-02
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone.
Iucrj, 8, 2021
6XWF
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Crystal structure of an NCoR1BBD2-BCL6BTB chimera
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, B-cell lymphoma 6 protein, CHLORIDE ION
著者Zacharchenko, T, Wright, S.C.
登録日2020-01-23
公開日2020-12-02
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone.
Iucrj, 8, 2021

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