8DQV
 
 | | The 1.52 angstrom CryoEM structure of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis - catalytic dimer (Huc2S2L) | | 分子名称: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, Hydrogenase-2, ... | | 著者 | Grinter, R, Venugopal, H, Kropp, A, Greening, C. | | 登録日 | 2022-07-20 | | 公開日 | 2023-01-04 | | 最終更新日 | 2023-03-29 | | 実験手法 | ELECTRON MICROSCOPY (1.52 Å) | | 主引用文献 | Structural basis for bacterial energy extraction from atmospheric hydrogen.
Nature, 615, 2023
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4OT6
 | | Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | | 分子名称: | 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK | | 著者 | Kuglstatter, A, Wong, A. | | 登録日 | 2014-02-13 | | 公開日 | 2014-05-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
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4UWI
 | | 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
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4UWJ
 | | 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
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6WJ5
 | | Structure of human TRPA1 in complex with inhibitor GDC-0334 | | 分子名称: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | | 著者 | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | | 登録日 | 2020-04-11 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment.
J.Exp.Med., 218, 2021
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8D73
 | | Crystal Structure of EGFR LRTM with compound 7 | | 分子名称: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | | 著者 | Kim, J.L. | | 登録日 | 2022-06-07 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
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8D76
 | | Crystal Structure of EGFR LRTM with compound 24 | | 分子名称: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | | 著者 | Kim, J.L. | | 登録日 | 2022-06-07 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
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4WZ8
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4WYO
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7F2L
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18a | | 分子名称: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10111427 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2M
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18d | | 分子名称: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.20004153 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2K
 | | Crystal structure of PDE4D catalytic domain complexed with compound 17a | | 分子名称: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10001969 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F7W
 | | JAK2-JH2 | | 分子名称: | 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol, Tyrosine-protein kinase JAK2 | | 著者 | Niu, L. | | 登録日 | 2021-06-30 | | 公開日 | 2022-03-30 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2 V617F -induced myeloproliferative neoplasms.
Blood Cancer J, 12, 2022
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7EU5
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107 | | 分子名称: | 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | 登録日 | 2021-05-16 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.731 Å) | | 主引用文献 | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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7ET7
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000028 | | 分子名称: | 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | 登録日 | 2021-05-12 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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7FGT
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8E5Q
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0150303 Complex | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein, [2-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol | | 著者 | Taylor, A.B, Alwan, S.N. | | 登録日 | 2022-08-22 | | 公開日 | 2023-07-26 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Oxamniquine derivatives overcome Praziquantel treatment limitations for Schistosomiasis.
Plos Pathog., 19, 2023
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8E5R
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0150610 Complex | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein, [4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol | | 著者 | Taylor, A.B, Alwan, S.N. | | 登録日 | 2022-08-22 | | 公開日 | 2023-07-26 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Oxamniquine derivatives overcome Praziquantel treatment limitations for Schistosomiasis.
Plos Pathog., 19, 2023
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1Y2M
 | | Crystal structure of phenylalanine ammonia-lyase from yeast Rhododporidium toruloides | | 分子名称: | Phenylalanine ammonia-lyase | | 著者 | Wang, L, Gamez, A, Sarkissian, C.N, Straub, M, Patch, M.G, Han, G.W, Scriver, C.R, Stevens, R.C. | | 登録日 | 2004-11-22 | | 公開日 | 2005-11-01 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-based chemical modification strategy for enzyme replacement treatment of phenylketonuria.
Mol.Genet.Metab., 86, 2005
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5FKJ
 | | Crystal structure of mouse acetylcholinesterase in complex with C-547, an alkyl ammonium derivative of 6-methyl uracil | | 分子名称: | 1,3-BIS[5(DIETHYL-O-NITROBENZYLAMMONIUM)PENTYL]-6-METHYLURACIL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | 著者 | Nachon, F, Villard-Wandhammer, M, Petrov, K, Masson, P. | | 登録日 | 2015-10-16 | | 公開日 | 2016-03-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.133 Å) | | 主引用文献 | Slow-Binding Inhibition of Acetylcholinesterase by a 6-Methyluracil Alkyl-Ammonium Derivative: Mechanism and Advantages for Myasthenia Gravis Treatment.
Biochem.J., 473, 2016
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4RX0
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | | 分子名称: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | 著者 | Deng, X, Phillips, M, Tomchick, D. | | 登録日 | 2014-12-08 | | 公開日 | 2015-07-29 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria.
Sci Transl Med, 7, 2015
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1X70
 | | HUMAN DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A BETA AMINO ACID INHIBITOR | | 分子名称: | (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Kim, D, Wang, L, Beconi, M, Eiermann, G.J, Fisher, M.H, He, H, Hickey, G.J, Leiting, B, Lyons, K. | | 登録日 | 2004-08-12 | | 公開日 | 2005-01-18 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | (2R)-4-Oxo-4-[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin- 7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine: A Potent, Orally Active Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes
J.Med.Chem., 48, 2005
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4WR3
 | | Y274F alanine racemase from E. coli | | 分子名称: | Alanine racemase, biosynthetic, GLYCEROL, ... | | 著者 | Squire, C.J, Yosaatmadja, Y, Patrick, W.M. | | 登録日 | 2014-10-23 | | 公開日 | 2015-11-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes.
J.Biol.Chem., 291, 2016
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4WRG
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4XCU
 | | Crystal Structure of FGFR4 with an Irreversible Inhibitor | | 分子名称: | Fibroblast growth factor receptor 4, N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide, SULFATE ION | | 著者 | Kim, J.L, Miduturu, C, Hodous, B, Brooijmans, N, Bifulco, N, Guzi, T. | | 登録日 | 2014-12-18 | | 公開日 | 2015-04-01 | | 最終更新日 | 2018-12-12 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | First Selective Small Molecule Inhibitor of FGFR4 for the Treatment of Hepatocellular Carcinomas with an Activated FGFR4 Signaling Pathway.
Cancer Discov, 5, 2015
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