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5HQ5
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BU of 5hq5 by Molmil
Crystal structure of fragment bound with Brd4
分子名称: 7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine, Bromodomain-containing protein 4
著者Chen, T.T, Xu, Y.C.
登録日2016-01-21
公開日2017-01-25
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of fragment bound with Brd4
to be published
5HQ6
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BU of 5hq6 by Molmil
Crystal structure of fragment bound with Brd4
分子名称: (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one, Bromodomain-containing protein 4
著者Chen, T.T, Xu, Y.C.
登録日2016-01-21
公開日2017-01-25
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal structure of fragment bound with Brd4
to be published
5HQ7
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BU of 5hq7 by Molmil
Crystal structure of fragment bound with Brd4
分子名称: Bromodomain-containing protein 4, N-ethyl-6,7-dimethoxyquinazolin-4-amine
著者Chen, T.T, Xu, Y.C.
登録日2016-01-21
公開日2017-01-25
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of fragment bound with Brd4
to be published
8J9B
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BU of 8j9b by Molmil
LnaB-actin binary complex
分子名称: Actin gamma 1, Type IV secretion protein Dot
著者Chen, T.T, Ouyang, S.Y.
登録日2023-05-03
公開日2024-05-08
実験手法X-RAY DIFFRACTION (3.42 Å)
主引用文献Structure of Legionella effector LnaB-actin binary complex
To Be Published
7XQL
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BU of 7xql by Molmil
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
8HCY
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BU of 8hcy by Molmil
Legionella glycosyltransferase
分子名称: Dot/Icm secretion system substrate
著者Chen, T.T, Ouyang, S.Y.
登録日2022-11-03
公開日2023-11-08
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Structural Basis for the Action Mechanism of Legionella Glycosyltransferase.
Small Struct, 2023
7WX6
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BU of 7wx6 by Molmil
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
7XGV
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BU of 7xgv by Molmil
Legionella glucosyltransferase
分子名称: Lgt2
著者Chen, T.T, Ouyang, S.Y.
登録日2022-04-06
公開日2023-04-12
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Structural Basis for the Action Mechanism of Legionella Glycosyltransferase.
Small Struct, 2023
7WX7
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BU of 7wx7 by Molmil
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
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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BU of 7xgx by Molmil
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
7EW8
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BU of 7ew8 by Molmil
Legionella pneumophila effector AnkD
分子名称: ANK_REP_REGION domain-containing protein
著者Chen, T.T, Lin, Y.L.
登録日2021-05-24
公開日2022-06-01
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.594 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
3UQP
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BU of 3uqp by Molmil
Crystal structure of Bace1 with its inhibitor
分子名称: 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
著者Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C.
登録日2011-11-21
公開日2012-11-21
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.77 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
3UQW
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BU of 3uqw by Molmil
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
3UQU
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BU of 3uqu by Molmil
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-1-phenyl-4-(1H-pyrazol-1-yl)butan-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2024-10-30
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
3UQR
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BU of 3uqr by Molmil
Crystal structure of BACE1 with its inhibitor
分子名称: 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
著者Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C.
登録日2011-11-21
公開日2012-11-21
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (3.056 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
3UQX
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BU of 3uqx by Molmil
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
4IVT
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BU of 4ivt by Molmil
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
4IVS
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BU of 4ivs by Molmil
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
3SHZ
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BU of 3shz by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.449 Å)
主引用文献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
3SHY
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BU of 3shy by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.647 Å)
主引用文献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
3SIE
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BU of 3sie by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献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
4FCO
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BU of 4fco by Molmil
Crystal structure of bace1 with its inhibitor
分子名称: 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, ...
著者Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C.
登録日2012-05-25
公開日2013-05-29
実験手法X-RAY DIFFRACTION (1.76 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, 2012
3TPP
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BU of 3tpp by Molmil
Crystal structure of BACE1 complexed with an inhibitor
分子名称: Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ...
著者Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L.
登録日2011-09-08
公開日2011-11-23
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献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
4NNT
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BU of 4nnt by Molmil
Crystal structure of FABP4 in complex with novel inhibitor
分子名称: 2,4,6-tri(propan-2-yl)benzoic acid, Fatty acid-binding protein, adipocyte
著者Liu, Q.F, Chen, T.T, Xu, Y.C.
登録日2013-11-19
公開日2014-11-19
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献The complex structure of FABP4 with novel inhibitors
To be Published

 

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