3MSK
 
 | | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | | 分子名称: | 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D. | | 登録日 | 2010-04-29 | | 公開日 | 2010-07-14 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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5CTU
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one, CHLORIDE ION, ... | | 著者 | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | | 登録日 | 2015-07-24 | | 公開日 | 2016-02-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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2WEY
 | | Human PDE-papaverine complex obtained by ligand soaking of cross- linked protein crystals | | 分子名称: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE, ... | | 著者 | Andersen, O.A, Schonfeld, D.L, Toogood-Johnson, I, Felicetti, B, Albrecht, C, Fryatt, T, Whittaker, M, Hallett, D, Barker, J. | | 登録日 | 2009-04-02 | | 公開日 | 2009-07-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Cross-Linking of Protein Crystals as an Aid in the Generation of Binary Protein-Ligand Crystal Complexes, Exemplified by the Human Pde10A-Papaverine Structure.
Acta Crystallogr.,Sect.D, 65, 2009
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3FHR
 | | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex | | 分子名称: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | | 著者 | Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T. | | 登録日 | 2008-12-10 | | 公開日 | 2009-12-15 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand
Protein Sci., 19, 2010
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3FXW
 | | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex | | 分子名称: | 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | | 著者 | Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T. | | 登録日 | 2009-01-21 | | 公開日 | 2010-01-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex
To be Published
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3RVB
 | | The structure of HCV NS3 helicase (Heli-80) bound with inhibitor ITMN-3479 | | 分子名称: | CHLORIDE ION, MAGNESIUM ION, RNA helicase, ... | | 著者 | Mather, O, Cheng, R, Schonfield, D, Barker, J. | | 登録日 | 2011-05-06 | | 公開日 | 2014-09-24 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The structure of HCV NS3 helicase with inhibitor ITMN-3479
To be Published
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3HVG
 | | Structure of bace (beta secretase) in Complex with EV0 | | 分子名称: | 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | | 著者 | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | 登録日 | 2009-06-16 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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3HW1
 | | Structure of Bace (beta secretase) in complex with ligand EV2 | | 分子名称: | 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL | | 著者 | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | 登録日 | 2009-06-17 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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3L6R
 | | The structure of mammalian serine racemase: Evidence for conformational changes upon inhibitor binding | | 分子名称: | MALONATE ION, MANGANESE (II) ION, Serine racemase | | 著者 | Smith, M.A, Mack, V, Ebneth, A, Cesura, A, Felicetti, B, Barker, J. | | 登録日 | 2009-12-24 | | 公開日 | 2010-01-26 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
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3L6B
 | | X-ray crystal structure of human serine racemase in complex with malonate a potent inhibitor | | 分子名称: | MALONATE ION, MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, ... | | 著者 | Smith, M.A, Barker, J, Mack, V, Ebneth, A, Moraes, I, Felicetti, B, Cesura, A. | | 登録日 | 2009-12-23 | | 公開日 | 2010-01-26 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
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3IAK
 | | Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine. | | 分子名称: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, MAGNESIUM ION, ZINC ION, ... | | 著者 | Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M. | | 登録日 | 2009-07-14 | | 公開日 | 2009-09-08 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
To be Published
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3I8V
 | | Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone | | 分子名称: | (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, COBALT (II) ION, GLYCEROL, ... | | 著者 | Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M. | | 登録日 | 2009-07-10 | | 公開日 | 2009-07-21 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
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3HMK
 | | Crystal Structure of Serine Racemase | | 分子名称: | MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, Serine racemase | | 著者 | Smith, M.A, Barker, J, Mack, V, Ebneth, A, Felicetti, B, Woods, M. | | 登録日 | 2009-05-29 | | 公開日 | 2010-01-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
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3K6L
 | | The structure of E.coli peptide deformylase (PDF) in complex with peptidomimetic ligand BB2827 | | 分子名称: | (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, NICKEL (II) ION, Peptide deformylase | | 著者 | Cheng, R.K.Y, Crawley, L, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | 登録日 | 2009-10-09 | | 公開日 | 2009-11-10 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | The structure of E.coli peptide deformylase (PDF) in complex with peptidomimetic ligand BB2827
To be Published
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3HOF
 | | Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution | | 分子名称: | CAFFEIC ACID, Macrophage migration inhibitory factor | | 著者 | Crawley, L, Barker, J, Cheng, R.K.Y, Wood, M, Felicetti, B. | | 登録日 | 2009-06-02 | | 公開日 | 2009-06-16 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution
To be Published
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3K4S
 | | The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone | | 分子名称: | (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | 登録日 | 2009-10-06 | | 公開日 | 2009-10-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
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3K5E
 | | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol. | | 分子名称: | (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | 著者 | Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | 登録日 | 2009-10-07 | | 公開日 | 2009-10-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.
To be Published
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3KKT
 | | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one, MAGNESIUM ION, ... | | 著者 | Cheng, R.K.Y, Crawley, L, Barker, J, Whittaker, M. | | 登録日 | 2009-11-06 | | 公開日 | 2009-11-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509.
To be Published
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4N1B
 | | STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid | | 分子名称: | (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | | 著者 | Smith, M.A, Duclos, S, Beaumont, E, Kwong, J, Brooks, M, Barker, J, Jnoff, E, Brookfield, F, Courade, J.P, Barker, O, Fryatt, T, Albrecht, C, Bromidge, S. | | 登録日 | 2013-10-03 | | 公開日 | 2014-02-19 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
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7SSB
 | | Co-structure of PKG1 regulatory domain with compound 33 | | 分子名称: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1 | | 著者 | Fischmann, T.O. | | 登録日 | 2021-11-10 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha.
J.Med.Chem., 65, 2022
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8OUT
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 | | 分子名称: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12 | | 著者 | Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B. | | 登録日 | 2023-04-24 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.935 Å) | | 主引用文献 | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8OUS
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | | 分子名称: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | | 著者 | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | 登録日 | 2023-04-24 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8OUR
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | | 分子名称: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | | 著者 | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | 登録日 | 2023-04-24 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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1LDG
 | | PLASMODIUM FALCIPARUM L-LACTATE DEHYDROGENASE COMPLEXED WITH NADH AND OXAMATE | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-LACTATE DEHYDROGENASE, OXAMIC ACID | | 著者 | Dunn, C, Banfield, M, Barker, J, Higham, C, Moreton, K, Turgut-Balik, D, Brady, L, Holbrook, J.J. | | 登録日 | 1996-09-10 | | 公開日 | 1997-09-17 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | The structure of lactate dehydrogenase from Plasmodium falciparum reveals a new target for anti-malarial design.
Nat.Struct.Biol., 3, 1996
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5D7D
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | | 著者 | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | 登録日 | 2015-08-13 | | 公開日 | 2015-11-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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