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PDB: 14 件
7UMV
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Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
分子名称: 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, ACETATE ION, Dual specificity protein phosphatase 10
著者Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
登録日2022-04-07
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UN0
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Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
分子名称: 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10
著者Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
登録日2022-04-08
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UN4
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Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
分子名称: 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10
著者Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
登録日2022-04-08
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UMU
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BU of 7umu by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
分子名称: 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10
著者Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
登録日2022-04-07
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
2OP3
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The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL, Cathepsin S, ...
著者Spraggon, G, Inagaki, H, Tsuruoka, H, Hornsby, M, Lesley, S.A, Ellman, J.A.
登録日2007-01-26
公開日2007-05-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode.
J.Med.Chem., 50, 2007
7U4O
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BU of 7u4o by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
分子名称: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10
著者Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
登録日2022-02-28
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7U4R
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BU of 7u4r by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
分子名称: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10
著者Gannam, Z.T.K, Jamali, H, Gentzel, E, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
登録日2022-02-28
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.14 Å)
主引用文献Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
2HXZ
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Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup)
分子名称: Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE, SULFATE ION
著者Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A.
登録日2006-08-04
公開日2006-10-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
2H7J
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Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor.
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
著者Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A.
登録日2006-06-02
公開日2006-10-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
1LF4
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STRUCTURE OF PLASMEPSIN II
分子名称: Plasmepsin 2
著者Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M.
登録日2002-04-10
公開日2002-10-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003
1ME4
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BU of 1me4 by Molmil
High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (I)
分子名称: CRUZIPAIN, [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
著者Brinen, L.S, Huang, L, Ellman, J.A.
登録日2002-08-07
公開日2002-12-18
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal Structures of Reversible Ketone-based Inhibitors of the Cysteine Protease Cruzain
Bioorg.Med.Chem., 11, 2003
1ME3
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High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (II)
分子名称: Cruzipain, [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
著者Brinen, L.S, Huang, L, Ellman, J.A.
登録日2002-08-07
公開日2002-12-18
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal Structures of Reversible Ketone-based Inhibitors of the Cysteine Protease Cruzain
Bioorg.Med.Chem., 11, 2003
1LF3
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CRYSTAL STRUCTURE OF PLASMEPSIN II FROM P FALCIPARUM IN COMPLEX WITH INHIBITOR EH58
分子名称: N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE, plasmepsin 2
著者Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M.
登録日2002-04-10
公開日2002-10-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003
1LS5
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Crystal structure of plasmepsin IV from P. falciparum in complex with pepstatin A
分子名称: Pepstatin, plasmepsin IV
著者Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M.
登録日2002-05-16
公開日2002-06-12
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003

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