3FT8
 
 | | Structure of HSP90 bound with a noval fragment. | | 分子名称: | (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime, Heat shock protein HSP 90-alpha | | 著者 | Barker, J.B, Cheng, R.K.Y, Palan, S, Felicetti, B. | | 登録日 | 2009-01-12 | | 公開日 | 2009-06-30 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Fragment-based identification of Hsp90 inhibitors.
Chemmedchem, 4, 2009
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3FT5
 | | Structure of HSP90 bound with a novel fragment | | 分子名称: | 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine, Heat shock protein HSP 90-alpha | | 著者 | Barker, J.B, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B. | | 登録日 | 2009-01-12 | | 公開日 | 2009-05-05 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Fragment-based Identification of Hsp90 Inhibitors.
Chemmedchem, 4, 2009
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3HZ1
 | | Crystal structure of Hsp90 with fragments 37-D04 and 42-C03 | | 分子名称: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate | | 著者 | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | 登録日 | 2009-06-23 | | 公開日 | 2010-07-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal structure of Hsp90 with fragments 37-D04 and 42-C03
TO BE PUBLISHED
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3HYY
 | | Crystal structure of Hsp90 with fragment 37-D04 | | 分子名称: | Heat shock protein HSP 90-alpha, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate | | 著者 | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | 登録日 | 2009-06-23 | | 公開日 | 2010-07-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of Hsp90 with fragment 37-D04
TO BE PUBLISHED
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3HZ5
 | | Crystal structure of Hsp90 with fragment Z064 | | 分子名称: | Heat shock protein HSP 90-alpha, N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine | | 著者 | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | 登録日 | 2009-06-23 | | 公開日 | 2010-07-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of Hsp90 with fragment Z064
to be published
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3HYZ
 | | Crystal structure of Hsp90 with fragment 42-C03 | | 分子名称: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine | | 著者 | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | 登録日 | 2009-06-23 | | 公開日 | 2010-07-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal structure of Hsp90 with fragment 42-C03
TO BE PUBLISHED
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7ZDD
 | | Crystal structure of TRIM33 PHD-Bromodomain isoform B in complex with H3K10ac histone peptide. | | 分子名称: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM33, Histone H3.X, ... | | 著者 | Caria, S, Duclos, S, Crespillo, S, Errey, J, Barker, J.J. | | 登録日 | 2022-03-29 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.625 Å) | | 主引用文献 | Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33 alpha and TRIM33 beta Bromodomains.
Acs Chem.Biol., 17, 2022
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5N8C
 | | Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor | | 分子名称: | (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | 著者 | Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J. | | 登録日 | 2017-02-23 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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3L6C
 | | X-ray crystal structure of rat 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, Mack, V, Ebneth, A, Moraes, I, Felicetti, B, Wood, M, Schonfeld, D, Mather, O, Cesura, A, Barker, J. | | 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 (2.2 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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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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4L7B
 | | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | | 分子名称: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-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 | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | | 登録日 | 2013-06-13 | | 公開日 | 2014-02-19 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.41 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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4L7C
 | | Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione | | 分子名称: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione, ACETATE ION, Kelch-like ECH-associated protein 1 | | 著者 | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | | 登録日 | 2013-06-13 | | 公開日 | 2014-02-19 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 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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4L7D
 | | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | | 分子名称: | (1S,2R)-2-{[(1S)-5-methyl-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 | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | | 登録日 | 2013-06-13 | | 公開日 | 2014-02-19 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.25 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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6T8X
 | | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | | 分子名称: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ... | | 著者 | Beaumont, E.J, Barker, J. | | 登録日 | 2019-10-25 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
To Be Published
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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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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 | 2024-06-19 | | 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 | 2024-06-19 | | 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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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 | 2024-06-19 | | 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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1SFI
 | | High resolution structure of a potent, cyclic protease inhibitor from sunflower seeds | | 分子名称: | CALCIUM ION, SULFATE ION, TRYPSIN, ... | | 著者 | Luckett, S, Garcia, R.S, Barker, J.J, Konarev, A.V, Shewry, P, Clarke, A.R, Brady, R.L. | | 登録日 | 1998-12-16 | | 公開日 | 1999-07-09 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | High-resolution structure of a potent, cyclic proteinase inhibitor from sunflower seeds.
J.Mol.Biol., 290, 1999
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4RFM
 | | ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | | 分子名称: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | | 登録日 | 2014-09-26 | | 公開日 | 2015-04-29 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.
J.Med.Chem., 58, 2015
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4PQN
 | | ITK kinase domain with compound GNE-9822 | | 分子名称: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | | 登録日 | 2014-03-03 | | 公開日 | 2014-07-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
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4QD6
 | | ITK kinase domain in complex with inhibitor compound | | 分子名称: | Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | | 登録日 | 2014-05-13 | | 公開日 | 2015-01-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Bioorg.Med.Chem.Lett., 24, 2014
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7OKB
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 45 | | 分子名称: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, SULFATE ION, ... | | 著者 | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | 登録日 | 2021-05-17 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3.58 Å) | | 主引用文献 | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OKA
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14 | | 分子名称: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ... | | 著者 | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | 登録日 | 2021-05-17 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OK2
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | | 分子名称: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | | 著者 | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | 登録日 | 2021-05-17 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | | 主引用文献 | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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