7B8W
 
 | | Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470 | | 分子名称: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 1 | | 著者 | Lee, H, Yosaatmadja, Y, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Elkins, J.M. | | 登録日 | 2020-12-13 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470
To Be Published
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6C1O
 | | FGFR1 kinase domain complexed with FIIN-1 | | 分子名称: | Fibroblast growth factor receptor 1, N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide, SULFATE ION | | 著者 | Kalyukina, M, Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | 登録日 | 2018-01-05 | | 公開日 | 2019-01-16 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | A new class of FGFR1 inhibitors
To Be Published
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5YQX
 | | Crystal Structure Analysis of the BRD4 | | 分子名称: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Xue, X, Zhang, Y, Wang, C, Song, M. | | 登録日 | 2017-11-08 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
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6QHC
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6QHB
 | | Crystal Structure of Human Kallikrein 6 in complex with GSK578724A | | 分子名称: | GLYCEROL, Kallikrein-6, ~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide | | 著者 | Thorpe, J.H. | | 登録日 | 2019-01-16 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
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7S4G
 | | Fab fragment bound to the Cter peptide of Ly6G6D | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Lymphocyte antigen 6 complex locus protein G6d, ... | | 著者 | Rouge, L, Lupardus, P. | | 登録日 | 2021-09-08 | | 公開日 | 2022-04-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Novel Anti-LY6G6D/CD3 T-Cell-Dependent Bispecific Antibody for the Treatment of Colorectal Cancer.
Mol.Cancer Ther., 21, 2022
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6VG0
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | | 分子名称: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-07 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6USZ
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Vigers, G.P, Smith, D.J. | | 登録日 | 2019-10-28 | | 公開日 | 2020-04-22 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6QHA
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6USX
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | 分子名称: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Vigers, G.P, Smith, D.J. | | 登録日 | 2019-10-28 | | 公開日 | 2020-04-22 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6UT0
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Vigers, G.P, Smith, D.J. | | 登録日 | 2019-10-29 | | 公開日 | 2020-04-22 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6AYB
 | | Naegleria fowleri CYP51-ketoconazole complex | | 分子名称: | 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ... | | 著者 | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | 登録日 | 2017-09-08 | | 公開日 | 2017-11-22 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6VEI
 | | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-02 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6AY6
 | | Naegleria fowleri CYP51-voriconazole complex | | 分子名称: | CYP51, sterol 14alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | 登録日 | 2017-09-07 | | 公開日 | 2017-11-22 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6RAV
 | | Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | 分子名称: | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | 著者 | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | 登録日 | 2019-04-08 | | 公開日 | 2019-04-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6VFZ
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | | 分子名称: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-07 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6R7D
 | | Crystal structure of LTC4S in complex with AZ13690257 | | 分子名称: | (1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid, DODECYL-BETA-D-MALTOSIDE, Leukotriene C4 synthase, ... | | 著者 | Kack, H, Ek, M. | | 登録日 | 2019-03-28 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of the Oral Leukotriene C4 Synthase Inhibitor (1S,2S)-2-({5-[(5-Chloro-2,4-difluorophenyl)(2-fluoro-2-methylpropyl)amino]-3-methoxypyrazin-2-yl}carbonyl)cyclopropanecarboxylic Acid (AZD9898) as a New Treatment for Asthma.
J.Med.Chem., 62, 2019
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6AYC
 | | Naegleria fowleri CYP51-itraconazole complex | | 分子名称: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | | 著者 | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | 登録日 | 2017-09-08 | | 公開日 | 2017-11-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6AY4
 | | Naegleria fowleri CYP51-fluconazole complex | | 分子名称: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ... | | 著者 | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | 登録日 | 2017-09-07 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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7SZK
 | | Cryo-EM structure of 27a bound to E. coli RNAP and rrnBP1 promoter complex | | 分子名称: | (2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate, DNA (5'-D(P*CP*TP*CP*GP*TP*AP*GP*AP*GP*TP*CP*CP*GP*TP*GP*TP*CP*A)-3'), DNA-directed RNA polymerase subunit alpha, ... | | 著者 | Shin, Y, Murakami, K.S. | | 登録日 | 2021-11-28 | | 公開日 | 2022-07-13 | | 最終更新日 | 2024-02-28 | | 実験手法 | ELECTRON MICROSCOPY (2.94 Å) | | 主引用文献 | Optimization of Benzoxazinorifamycins to Improve Mycobacterium tuberculosis RNA Polymerase Inhibition and Treatment of Tuberculosis.
Acs Infect Dis., 8, 2022
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7SZJ
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6QH9
 | | Crystal Structure of Human Kallikrein 6 in complex with GSK3239861A | | 分子名称: | (3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide, (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide, GLYCEROL, ... | | 著者 | Thorpe, J.H. | | 登録日 | 2019-01-16 | | 公開日 | 2019-02-06 | | 最終更新日 | 2019-02-27 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
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6W35
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8FGX
 | | Cryo-EM structure of the STAR-0215 Fab in complex with active human plasma kallikrein | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein light chain, STAR-0215 Heavy chain, ... | | 著者 | Fuller, J.R, Biris, N, Bista, P. | | 登録日 | 2022-12-13 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | ELECTRON MICROSCOPY (2.62 Å) | | 主引用文献 | STAR-0215 is a Novel, Long-Acting Monoclonal Antibody Inhibitor of Plasma Kallikrein for the Potential Treatment of Hereditary Angioedema.
J.Pharmacol.Exp.Ther., 387, 2023
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5K7G
 | | IRAK4 in complex with AZ3862 | | 分子名称: | (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | 著者 | Ferguson, A.D. | | 登録日 | 2016-05-26 | | 公開日 | 2017-12-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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