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PDB: 355 件
1AYV
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BU of 1ayv by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT THIAZOLHYDRAZIDE INHIBITOR
分子名称: CATHEPSIN K, N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE
著者Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
登録日1997-11-10
公開日1998-11-25
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1AU3
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CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
分子名称: 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N, CATHEPSIN K
著者Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
登録日1997-09-10
公開日1998-10-14
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
1AYU
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BU of 1ayu by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR
分子名称: 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE, CATHEPSIN K
著者Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
登録日1997-11-10
公開日1998-11-25
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1AU4
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BU of 1au4 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
分子名称: 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N, CATHEPSIN K
著者Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
登録日1997-09-10
公開日1998-10-14
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
8JA8
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Crystal structure of Mycobacterium tuberculosis LpqY with trehalose bound in a closed liganded form
分子名称: SULFATE ION, Trehalose-binding lipoprotein LpqY, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose
著者Zhang, B, Liang, J, Rao, Z.
登録日2023-05-05
公開日2023-09-27
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Molecular recognition of trehalose and trehalose analogues by Mycobacterium tuberculosis LpqY-SugABC.
Proc.Natl.Acad.Sci.USA, 120, 2023
8JAC
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BU of 8jac by Molmil
Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-16
分子名称: N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]ethanamide, SULFATE ION, Trehalose-binding lipoprotein LpqY, ...
著者Zhang, B, Liang, J, Rao, Z.
登録日2023-05-05
公開日2023-09-27
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Molecular recognition of trehalose and trehalose analogues by Mycobacterium tuberculosis LpqY-SugABC.
Proc.Natl.Acad.Sci.USA, 120, 2023
8JAB
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Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-06
分子名称: (2~{S},3~{S},4~{R},5~{S},6~{R})-2-(fluoranylmethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol, SULFATE ION, Trehalose-binding lipoprotein LpqY
著者Zhang, B, Liang, J, Rao, Z.
登録日2023-05-05
公開日2023-09-27
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Molecular recognition of trehalose and trehalose analogues by Mycobacterium tuberculosis LpqY-SugABC.
Proc.Natl.Acad.Sci.USA, 120, 2023
8JA7
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BU of 8ja7 by Molmil
Cryo-EM structure of Mycobacterium tuberculosis LpqY-SugABC in complex with trehalose
分子名称: Trehalose import ATP-binding protein SugC, Trehalose transport system permease protein SugA, Trehalose transport system permease protein SugB, ...
著者Zhang, B, Liang, J, Rao, Z.
登録日2023-05-05
公開日2023-09-27
最終更新日2024-04-10
実験手法ELECTRON MICROSCOPY (3.02 Å)
主引用文献Molecular recognition of trehalose and trehalose analogues by Mycobacterium tuberculosis LpqY-SugABC.
Proc.Natl.Acad.Sci.USA, 120, 2023
8JAD
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BU of 8jad by Molmil
Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-17
分子名称: BENZOIC ACID, SULFATE ION, Trehalose-binding lipoprotein LpqY, ...
著者Zhang, B, Liang, J, Rao, Z.
登録日2023-05-05
公開日2023-09-27
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Molecular recognition of trehalose and trehalose analogues by Mycobacterium tuberculosis LpqY-SugABC.
Proc.Natl.Acad.Sci.USA, 120, 2023
5OB5
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BU of 5ob5 by Molmil
fAb complex with GroBeta. AbVance: increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
分子名称: C-X-C motif chemokine 2, GLYCEROL, SULFATE ION, ...
著者Zhao, B, Ward, P, Convery, M.A.
登録日2017-06-26
公開日2017-11-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献AbVance: increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery
To Be Published
1AU2
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BU of 1au2 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR
分子名称: 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL, CATHEPSIN K
著者Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
登録日1997-09-10
公開日1998-10-14
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
6U80
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BU of 6u80 by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-09-04
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6A52
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BU of 6a52 by Molmil
Oxidase ChaP-H1
分子名称: FE (II) ION, dioxidase ChaP-H1
著者Zhang, B, Ge, H.M.
登録日2018-06-21
公開日2018-08-29
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Molecular Basis for the Final Oxidative Rearrangement Steps in Chartreusin Biosynthesis.
J. Am. Chem. Soc., 140, 2018
7JJ1
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BU of 7jj1 by Molmil
Crystal structure of the sterol 14alpha-demethylase-ferredoxin (CYP51-fx) heme domain and architectural comparison to the whole fusion protein
分子名称: CETYL-TRIMETHYL-AMMONIUM, Cytochrome P450 51, IMIDAZOLE, ...
著者Zhao, B, Lamb, D.C.
登録日2020-07-24
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structure of the sterol 14alpha-demethylase-ferredoxin (CYP51-fx) heme domain and architectural comparison to the whole fusion protein
To Be Published
6A4X
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Oxidase ChaP-H2
分子名称: Bleomycin resistance protein, FE (II) ION
著者Zhang, B, Wang, Y.S, Ge, H.M.
登録日2018-06-21
公開日2018-08-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Molecular Basis for the Final Oxidative Rearrangement Steps in Chartreusin Biosynthesis.
J. Am. Chem. Soc., 140, 2018
6A4Z
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BU of 6a4z by Molmil
Oxidase ChaP
分子名称: ChaP protein, FE (II) ION
著者Zhang, B, Ge, H.M.
登録日2018-06-21
公開日2018-08-29
最終更新日2018-09-19
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Molecular Basis for the Final Oxidative Rearrangement Steps in Chartreusin Biosynthesis.
J. Am. Chem. Soc., 140, 2018
6UCS
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BU of 6ucs by Molmil
Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core
分子名称: 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium, WD repeat-containing protein 5
著者Zhao, B.
登録日2019-09-17
公開日2020-01-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
J.Med.Chem., 63, 2020
6UIF
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BU of 6uif by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
分子名称: 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide, WD repeat domain 5
著者Zhao, B.
登録日2019-09-30
公開日2020-04-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.603 Å)
主引用文献Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6UIK
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BU of 6uik by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
分子名称: 5-bromo-3-chloro-N-(1-cyclopentyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domanin 5
著者Zhao, B.
登録日2019-10-01
公開日2020-04-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6U5Y
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BU of 6u5y by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-08-28
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.532 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U5M
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BU of 6u5m by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-08-28
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U8B
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BU of 6u8b by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-09-04
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.261 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U6W
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BU of 6u6w by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-08-30
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U8O
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BU of 6u8o by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-09-05
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U8L
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BU of 6u8l by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid, N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-09-05
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019

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