3C6W
 
 | | Crystal structure of the ING5 PHD finger in complex with H3K4me3 peptide | | 分子名称: | H3K4me3 histone peptide, Inhibitor of growth protein 5, ZINC ION | | 著者 | Champagne, K.S, Pena, P.V, Johnson, K, Kutateladze, T.G. | | 登録日 | 2008-02-05 | | 公開日 | 2008-06-03 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | The crystal structure of the ING5 PHD finger in complex with an H3K4me3 histone peptide.
Proteins, 72, 2008
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2IX2
 | | Crystal structure of the heterotrimeric PCNA from Sulfolobus solfataricus | | 分子名称: | DNA POLYMERASE SLIDING CLAMP A, DNA POLYMERASE SLIDING CLAMP B, DNA POLYMERASE SLIDING CLAMP C | | 著者 | Williams, G.J, Johnson, K, McMahon, S.A, Carter, L, Oke, M, Liu, H, Taylor, G.L, White, M.F, Naismith, J.H. | | 登録日 | 2006-07-05 | | 公開日 | 2006-10-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure of the Heterotrimeric PCNA from Sulfolobus Solfataricus.
Acta Crystallogr.,Sect.F, 62, 2006
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2PNX
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8D4Z
 | | Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763 | | 分子名称: | 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | | 著者 | Bell, J.A. | | 登録日 | 2022-06-03 | | 公開日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action
To Be Published
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8G21
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4KPX
 | | Hin GlmU bound to WG766 | | 分子名称: | Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide, ... | | 著者 | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | 登録日 | 2013-05-14 | | 公開日 | 2014-10-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KQL
 | | Hin GlmU bound to WG578 | | 分子名称: | Bifunctional protein GlmU, MAGNESIUM ION, N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide, ... | | 著者 | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | 登録日 | 2013-05-15 | | 公開日 | 2014-10-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KW5
 | | M. tuberculosis DprE1 in complex with inhibitor TCA1 | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, IMIDAZOLE, ... | | 著者 | Batt, S.M, Besra, G.S, Futterer, K. | | 登録日 | 2013-05-23 | | 公開日 | 2013-07-10 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.612 Å) | | 主引用文献 | Identification of a small molecule with activity against drug-resistant and persistent tuberculosis.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4KNR
 | | Hin GlmU bound to WG188 | | 分子名称: | Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide, ... | | 著者 | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | 登録日 | 2013-05-10 | | 公開日 | 2014-10-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KPZ
 | | Hin GlmU bound to a small molecule fragment | | 分子名称: | 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione, Bifunctional protein GlmU, MAGNESIUM ION, ... | | 著者 | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | 登録日 | 2013-05-14 | | 公開日 | 2014-10-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KNX
 | | Hin GlmU Bound to WG176 | | 分子名称: | Bifunctional protein GlmU, MAGNESIUM ION, SULFATE ION, ... | | 著者 | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | 登録日 | 2013-05-10 | | 公開日 | 2014-10-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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8PHI
 | | Crystal structure of prefusion-stabilized RSV F Variant DS-Cav1 in complex with Lonafarnib | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE, CALCIUM ION, ... | | 著者 | Rajak, M, Krey, T. | | 登録日 | 2023-06-19 | | 公開日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.289 Å) | | 主引用文献 | Drug repurposing screen identifies lonafarnib as respiratory syncytial virus fusion protein inhibitor.
Nat Commun, 15, 2024
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6X2J
 | | Structure of human TRPA1 in complex with agonist GNE551 | | 分子名称: | 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, Transient receptor potential cation channel subfamily A member 1 | | 著者 | Rohou, A, Rouge, L, Chen, H. | | 登録日 | 2020-05-20 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | A Non-covalent Ligand Reveals Biased Agonism of the TRPA1 Ion Channel.
Neuron, 109, 2021
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1GJY
 | | The X-ray structure of the Sorcin Calcium Binding Domain (SCBD) provides insight into the phosphorylation and calcium dependent processess | | 分子名称: | SORCIN, SULFATE ION | | 著者 | Ilari, A, Johnson, K.A, Nastopoulos, V, Tsernoglou, D, Chiancone, E. | | 登録日 | 2001-08-06 | | 公開日 | 2002-04-05 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The Crystal Structure of the Sorcin Calcium Binding Domain Provides a Model of Ca(2+)-Dependent Processes in the Full-Length Protein
J.Mol.Biol., 317, 2002
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5I5K
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3OHT
 | | Crystal Structure of Salmo Salar p38alpha | | 分子名称: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, SULFATE ION, p38a | | 著者 | Rothweiler, U, Johnson, K, Engh, R.A. | | 登録日 | 2010-08-18 | | 公開日 | 2011-06-29 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | p38alpha MAP kinase dimers with swapped activation segments and a novel catalytic loop conformation
J.Mol.Biol., 411, 2011
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3PN1
 | | Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo | | 分子名称: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-(butylsulfanyl)adenosine, DNA ligase | | 著者 | Mills, S, Eakin, A, Buurman, E, Newman, J, Gao, N, Huynh, H, Johnson, K, Lahiri, S, Shapiro, A, Walkup, G, Wei, Y, Stokes, S. | | 登録日 | 2010-11-18 | | 公開日 | 2011-01-12 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo.
Antimicrob.Agents Chemother., 55, 2011
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5FEQ
 | | EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE | | 分子名称: | Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide | | 著者 | DiDonato, M, Spraggon, G. | | 登録日 | 2015-12-17 | | 公開日 | 2016-07-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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5FX6
 | | Novel inhibitors of human rhinovirus 3C protease | | 分子名称: | RHINOVIRUS 3C PROTEASE, ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | 著者 | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | | 登録日 | 2016-02-24 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
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5FX5
 | | Novel inhibitors of human rhinovirus 3C protease | | 分子名称: | GLYCEROL, RHINOVIRUS 3C PROTEASE, TETRAETHYLENE GLYCOL, ... | | 著者 | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | | 登録日 | 2016-02-24 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
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5FED
 | | EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | | 分子名称: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | | 著者 | DiDonato, M, Spraggon, G. | | 登録日 | 2015-12-16 | | 公開日 | 2016-07-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.651 Å) | | 主引用文献 | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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5FEE
 | | EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | | 分子名称: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | | 著者 | DiDonato, M, Spraggon, G. | | 登録日 | 2015-12-16 | | 公開日 | 2016-07-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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6TCZ
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 | | 分子名称: | Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ... | | 著者 | Srinivas, H. | | 登録日 | 2019-11-07 | | 公開日 | 2020-08-26 | | 最終更新日 | 2020-10-21 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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6TD5
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib | | 分子名称: | N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | | 著者 | Srinivas, H. | | 登録日 | 2019-11-07 | | 公開日 | 2020-08-26 | | 最終更新日 | 2020-10-21 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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3IJJ
 | | Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to 4-hydroxyphenylpyruvate and to the Allosteric Inhibitor AV1013 (R-stereoisomer) | | 分子名称: | (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid, (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one, 3-(4-HYDROXY-PHENYL)PYRUVIC ACID, ... | | 著者 | Crichlow, G.V, Cho, Y, Lolis, E.J. | | 登録日 | 2009-08-04 | | 公開日 | 2010-06-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Allosteric inhibition of macrophage migration inhibitory factor revealed by ibudilast.
Proc.Natl.Acad.Sci.USA, 107, 2010
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