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PDB: 100 件
7VTO
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BU of 7vto by Molmil
The crystal structure of PAK1 with the inhibitor GW8510
分子名称: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE, Serine/threonine-protein kinase PAK 1
著者Zhu, S.J.
登録日2021-10-30
公開日2022-11-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献The crystal structure of PAK1 with the inhibitor GW8510
To Be Published
6JX4
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BU of 6jx4 by Molmil
Crystal structure of EGFR 696-1022 T790M in complex with AZD9291 prepared by soaking
分子名称: Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
著者Zhu, S.J, Yan, X.E, Yun, C.H.
登録日2019-04-22
公開日2020-04-22
最終更新日2020-11-04
実験手法X-RAY DIFFRACTION (2.531 Å)
主引用文献Structural Basis of AZD9291 Selectivity for EGFR T790M.
J.Med.Chem., 63, 2020
7F49
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von Willebrand factor (VWF) A1 domain with BT-100 aptamer RNA
分子名称: BT-100, GLYCEROL, von Willebrand factor
著者Zhu, S.
登録日2021-06-18
公開日2021-07-07
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献The development and characterization of a long acting anti-thrombotic von Willebrand factor (VWF) aptamer
J Thromb Haemost., 18, 2020
5X2K
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BU of 5x2k by Molmil
Crystal structure of EGFR 696-1022 T790M in complex with WZ4003
分子名称: Epidermal growth factor receptor, N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
著者Zhu, S.J, Zhao, P, Yun, C.H.
登録日2017-02-01
公開日2018-02-21
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (3.201 Å)
主引用文献Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
5ZTO
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Crystal structure of EGFR 696-1022 T790M/C797S in complex with D3003
分子名称: CHLORIDE ION, Epidermal growth factor receptor, N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide
著者Zhu, S.J, Yun, C.H.
登録日2018-05-04
公開日2019-06-12
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.649 Å)
主引用文献Crystal structure of EGFR 696-1022 T790M/C797S in complex with D3003
To Be Published
6JRX
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BU of 6jrx by Molmil
EGFR T790M/C797S in complex with compound 6i
分子名称: Epidermal growth factor receptor, N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide
著者Zhu, S.J, Yun, C.H.
登録日2019-04-06
公開日2020-04-15
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.201 Å)
主引用文献Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors.
J.Med.Chem., 63, 2020
2LKB
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BU of 2lkb by Molmil
Evolutionary diversification of Mesobuthus alpha-scorpion toxins affecting sodium channels
分子名称: Neurotoxin MeuNaTx-5
著者Zhu, S, Peigneur, S, Gao, B, Lu, X, Cao, C, Tytgat, J.
登録日2011-10-09
公開日2011-11-02
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Evolutionary diversification of Mesobuthus {alpha}-scorpion toxins affecting sodium channels
Mol.Cell Proteomics, 2011
2L24
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BU of 2l24 by Molmil
Antimicrobial peptide
分子名称: Hemagglutinin
著者Zhu, S, Aumelas, A, Gao, B.
登録日2010-08-10
公開日2011-06-22
最終更新日2011-07-13
実験手法SOLUTION NMR
主引用文献Convergent evolution-guided design of antimicrobial peptides derived from influenza A virus hemagglutinin.
J.Med.Chem., 54, 2011
6X3T
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BU of 6x3t by Molmil
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus propofol
分子名称: 2,6-BIS(1-METHYLETHYL)PHENOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2023-11-15
実験手法ELECTRON MICROSCOPY (2.55 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6X3V
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BU of 6x3v by Molmil
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus etomidate
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Etomidate, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2024-01-31
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6X3W
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BU of 6x3w by Molmil
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus phenobarbital
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2023-11-15
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6X3U
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BU of 6x3u by Molmil
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus flumazenil
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GAMMA-AMINO-BUTANOIC ACID, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2023-11-15
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6X3S
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BU of 6x3s by Molmil
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with bicuculline methbromide
分子名称: (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2020-09-23
実験手法ELECTRON MICROSCOPY (3.12 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6X40
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Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus picrotoxin
分子名称: (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2023-11-15
実験手法ELECTRON MICROSCOPY (2.86 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6X3X
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BU of 6x3x by Molmil
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus diazepam
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2023-11-15
実験手法ELECTRON MICROSCOPY (2.92 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6FWM
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BU of 6fwm by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme
分子名称: (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Glycosyl hydrolase family 71, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWL
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BU of 6fwl by Molmil
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex alpha-Glc-1,3-(1,2-anhydro-carba-mannose)
分子名称: (1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWJ
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BU of 6fwj by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine) and alpha-1,2-mannobiose
分子名称: (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWG
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BU of 6fwg by Molmil
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with tetramannoside yeast mannan fragment
分子名称: ACETATE ION, Glycosyl hydrolase family 71, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-methyl alpha-D-mannopyranoside
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWQ
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BU of 6fwq by Molmil
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-1,3-mannobiose and alpha-1,2-mannobiose
分子名称: Glycosyl hydrolase family 71, SODIUM ION, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-07
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWP
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BU of 6fwp by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-1,3-mannobiose and alpha-1,2-mannobiose
分子名称: ACETATE ION, Glycosyl hydrolase family 71, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6FWI
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BU of 6fwi by Molmil
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine)
分子名称: (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
6X3Z
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BU of 6x3z by Molmil
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GAMMA-AMINO-BUTANOIC ACID, ...
著者Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E.
登録日2020-05-21
公開日2020-09-09
最終更新日2023-11-15
実験手法ELECTRON MICROSCOPY (3.23 Å)
主引用文献Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
6FWO
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BU of 6fwo by Molmil
Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme
分子名称: (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Glycosyl hydrolase family 71, ...
著者Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J.
登録日2018-03-06
公開日2019-09-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
3DBQ
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BU of 3dbq by Molmil
Crystal structure of TTK kinase domain
分子名称: Dual specificity protein kinase TTK
著者Wang, W, Yang, Y.T, Gao, Y.F, Zhu, S.C, Wang, F, Old, W, Xu, Q.B, Resing, K, Ahn, N, Lei, M, Liu, X.D.
登録日2008-06-02
公開日2009-02-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural and Mechanistic Insights into Mps1 Kinase Activation
J.CELL.MOL.MED., 13, 2008

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