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PDB: 29 件
5FIU
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Binding and structural studies of a 5,5-difluoromethyl adenosine nucleoside with the fluorinase enzyme
分子名称: 5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE, 5,5-DIFLUOROMETHYL ADENOSINE, L(+)-TARTARIC ACID
著者Thompson, S, McMahon, S.A, Naismith, J.H, O'Hagan, D.
登録日2015-10-02
公開日2015-12-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Exploration of a Potential Difluoromethyl-Nucleoside Substrate with the Fluorinase Enzyme.
Bioorg.Chem., 64, 2015
3G8O
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Progesterone Receptor with bound Pyrrolidine 1
分子名称: N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide, Progesterone receptor, SULFATE ION
著者Thompson, S.K, Washburn, D.G, Madauss, K.P, Williams, S.P, Stewart, E.L.
登録日2009-02-12
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists.
Bioorg.Med.Chem.Lett., 19, 2009
4UWI
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Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand
分子名称: 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2014-08-12
公開日2014-12-03
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
4UWJ
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Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand
分子名称: 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2014-08-12
公開日2014-12-03
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
6GNV
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Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a isopropyl methyl indole aryl sulphonamide ligand
分子名称: GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, ...
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-31
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNH
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Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand
分子名称: Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-30
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNS
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Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand
分子名称: Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-31
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNU
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Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand
分子名称: 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-31
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNT
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Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand
分子名称: 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, ...
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-31
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
5GJE
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Three-dimensional reconstruction of human LRP6 ectodomain complexed with Dkk1
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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Matoba, K, Mihara, E, Tamura-Kawakami, K, Hirai, H, Thompson, S, Iwasaki, K, Takagi, J.
登録日2016-06-29
公開日2017-01-18
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (21 Å)
主引用文献Conformational Freedom of the LRP6 Ectodomain Is Regulated by N-glycosylation and the Binding of the Wnt Antagonist Dkk1
Cell Rep, 18, 2017
5AG4
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CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
分子名称: (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AGE
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CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINONE LIGAND
分子名称: 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG7
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CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINE LIGAND
分子名称: GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG6
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CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
分子名称: (2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG5
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CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
分子名称: (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
2ADU
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Human Methionine Aminopeptidase Complex with 4-Aryl-1,2,3-triazole Inhibitor
分子名称: 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE, COBALT (II) ION, Methionine aminopeptidase 2
著者Kallander, L.S, Lu, Q, Chen, W, Tomaszek, T, Yang, G, Tew, D, Meek, T.D, Hofmann, G.A, Schulz-Pritchard, C.K, Smith, W.W, Janson, C.A, Ryan, M.D, Zhang, G.F, Johanson, K.O, Kirkpatrick, R.B, Ho, T.F, Fisher, P.W, Mattern, M.R, Johnson, R.K, Hansbury, M.J, Winkler, J.D, Ward, K.W, Veber, D.F, Thompson, S.K.
登録日2005-07-20
公開日2005-09-13
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献4-Aryl-1,2,3-triazole: A Novel Template for a Reversible Methionine Aminopeptidase 2 Inhibitor, Optimized To Inhibit Angiogenesis in Vivo
J.Med.Chem., 48, 2005
6X6P
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Characterization of the SARS-CoV-2 S Protein: Biophysical, Biochemical, Structural, and Antigenic Analysis
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, Spike glycoprotein
著者Herrera, N.G, Morano, N.C, Celikgil, A, Georgiev, G.I, Malonis, R, Lee, J.H, Tong, K, Vergnolle, O, Massimi, A, Yen, L.Y, Noble, A.J, Kopylov, M, Bonanno, J.B, Garrett-Thompson, S.C, Hayes, D.B, Brenowitz, M, Garforth, S.J, Eng, E.T, Lai, J.R, Almo, S.C.
登録日2020-05-28
公開日2020-06-10
最終更新日2021-01-27
実験手法ELECTRON MICROSCOPY (3.22 Å)
主引用文献Characterization of the SARS-CoV-2 S Protein: Biophysical, Biochemical, Structural, and Antigenic Analysis.
Biorxiv, 2020
5D1Y
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BU of 5d1y by Molmil
Low resolution crystal structure of human ribonucleotide reductase alpha6 hexamer in complex with dATP
分子名称: Ribonucleoside-diphosphate reductase large subunit
著者Ando, N, Li, H, Brignole, E.J, Thompson, S, McLaughlin, M.I, Page, J, Asturias, F, Stubbe, J, Drennan, C.L.
登録日2015-08-04
公開日2016-01-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (9.005 Å)
主引用文献Allosteric Inhibition of Human Ribonucleotide Reductase by dATP Entails the Stabilization of a Hexamer.
Biochemistry, 55, 2016
1LO6
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Human Kallikrein 6 (hK6) active form with benzamidine inhibitor at 1.56 A resolution
分子名称: BENZAMIDINE, Kallikrein 6, MAGNESIUM ION
著者Bernett, M.J, Blaber, S.I, Scarisbrick, I.A, Dhanarajan, P, Thompson, S.M, Blaber, M.
登録日2002-05-06
公開日2002-05-15
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Crystal structure and biochemical characterization of human kallikrein 6 reveals a trypsin-like kallikrein is expressed in the central nervous system
To be Published
2VZ0
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Pteridine Reductase 1 (PTR1) from Trypanosoma Brucei in complex with NADP and DDD00066641
分子名称: 6-(4-methylphenyl)quinazoline-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE
著者Robinson, D.A, Thompson, S, Sienkiewicz, N, Fairlamb, A.H.
登録日2008-07-29
公開日2009-09-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Development and Validation of a Cytochrome C Coupled Assay for Pteridine Reductase 1 and Dihydrofolate Reductase.
Anal.Biochem., 396, 2010
1BP4
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USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES.
分子名称: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, PAPAIN
著者Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S.
登録日1998-08-12
公開日1999-08-12
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
1BQI
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BU of 1bqi by Molmil
USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES.
分子名称: CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE, PAPAIN
著者Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S.
登録日1998-08-16
公開日1999-08-16
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
3FC6
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hRXRalpha & mLXRalpha with an indole Pharmacophore, SB786875
分子名称: Nr1h3 protein, RETINOIC ACID, Retinoic acid receptor RXR-alpha, ...
著者Washburn, D.G, Hoang, T.H, Campobasso, N, Smallwood, A, Parks, D.J, Webb, C.L, Frank, K, Nord, M, Duraiswami, C, Evans, C, Jaye, M, Thompson, S.K.
登録日2008-11-21
公開日2009-02-10
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.063 Å)
主引用文献Synthesis and SAR of potent LXR agonists containing an indole pharmacophore.
Bioorg.Med.Chem.Lett., 19, 2009
2OAZ
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Human Methionine Aminopeptidase-2 Complexed with SB-587094
分子名称: COBALT (II) ION, N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE, human Methionine Amino Peptidase 2
著者Marino Jr, J.P, Fisher, P.W, Hofmann, G.A, Kirkpatrick, R, Janson, C.A, Johnson, R.K, Ma, C, Mattern, M, Meek, T.D, Ryan, D, Schulz, C, Smith, W.W, Tew, D.G, Tomazek Jr, T.A, Veber, D.F, Xiong, W.C, Yamamoto, Y, Yamashita, K, Yang, G, Thompson, S.K.
登録日2006-12-18
公開日2007-06-19
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Highly potent inhibitors of methionine aminopeptidase-2 based on a 1,2,4-triazole pharmacophore.
J.Med.Chem., 50, 2007
7MSJ
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The crystal structure of mouse HVEM
分子名称: SULFATE ION, Tumor necrosis factor receptor superfamily member 14
著者Liu, W, Ramagopal, U, Garrett-Thompson, S.C, Fedorov, E, Bonanno, J.B, Almo, S.C.
登録日2021-05-11
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160.
J.Exp.Med., 218, 2021

 

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