5N0E
 
 | | Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | | 分子名称: | 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Di Fiore, A, De Simone, G. | | 登録日 | 2017-02-02 | | 公開日 | 2017-05-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
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7N5Y
 | | Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor | | 分子名称: | 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ... | | 著者 | Dougan, D.R, Lawson, J.D. | | 登録日 | 2021-06-07 | | 公開日 | 2021-09-08 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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4XUR
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6DU3
 | | Structure of Scp1 D96N bound to REST-pS861/4 peptide | | 分子名称: | Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION, REST-pS861 | | 著者 | Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J. | | 登録日 | 2018-06-19 | | 公開日 | 2018-09-26 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST).
J. Biol. Chem., 293, 2018
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6RN8
 | | RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate | | 分子名称: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2 | | 著者 | Convery, M.A, Haile, P.A. | | 登録日 | 2019-05-08 | | 公開日 | 2019-07-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
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5NYM
 | | Crystal structure of the atypical poplar thioredoxin-like2.1 in reduced state | | 分子名称: | CHLORIDE ION, POTASSIUM ION, SULFATE ION, ... | | 著者 | Chibani, K, Saul, F.A, Haouz, A, Rouhier, N. | | 登録日 | 2017-05-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structural snapshots along the reaction mechanism of the atypical poplar thioredoxin-like2.1.
FEBS Lett., 592, 2018
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7XTT
 | | The structure of engineered TfCut S130A in complex with MHET | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-hydroxyethyloxycarbonyl)benzoic acid, SODIUM ION, ... | | 著者 | Yang, Y, Jiang, P.C, Huang, J.W, Chen, C.-C, Guo, R.-T. | | 登録日 | 2022-05-18 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Complete bio-degradation of poly(butylene adipate-co-terephthalate) via engineered cutinases.
Nat Commun, 14, 2023
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5ZEH
 | | Crystal structure of Entamoeba histolytica Arginase in complex with L- Ornithine at 2.35 A | | 分子名称: | 1,2-ETHANEDIOL, Arginase, L-ornithine, ... | | 著者 | Malik, A, Dalal, V, Ankri, S, Tomar, S. | | 登録日 | 2018-02-27 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Structural insights into Entamoeba histolytica arginase and structure-based identification of novel non-amino acid based inhibitors as potential antiamoebic molecules.
Febs J., 286, 2019
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7S0U
 | | PRMT5/MEP50 crystal structure with MTA and phthalazinone fragment bound | | 分子名称: | 1,2-ETHANEDIOL, 4-(aminomethyl)phthalazin-1(2H)-one, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | 著者 | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | 登録日 | 2021-08-31 | | 公開日 | 2022-01-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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5NYK
 | | Crystal structure of the atypical poplar thioredoxin-like2.1 in oxidized state | | 分子名称: | CHLORIDE ION, PHOSPHATE ION, POTASSIUM ION, ... | | 著者 | Chibani, K, Saul, F.A, Haouz, A, Rouhier, N. | | 登録日 | 2017-05-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Structural snapshots along the reaction mechanism of the atypical poplar thioredoxin-like2.1.
FEBS Lett., 592, 2018
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9C75
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3MQG
 | | crystal structure of the 3-N-acetyl transferase WlbB from Bordetella petrii in complex with acetyl-CoA | | 分子名称: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ACETYL COENZYME *A, ... | | 著者 | Thoden, J.B, Holden, H.M. | | 登録日 | 2010-04-28 | | 公開日 | 2010-05-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Molecular structure of WlbB, a bacterial N-acetyltransferase involved in the biosynthesis of 2,3-diacetamido-2,3-dideoxy-D-mannuronic acid .
Biochemistry, 49, 2010
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6ZBF
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5NRF
 | | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i | | 分子名称: | 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine, Chitotriosidase-1, GLYCEROL | | 著者 | Mazur, M, Olczak, J, Olejniczak, S, Koralewski, R, Czestkowski, W, Jedrzejczak, A, Golab, J, Dzwonek, K, Dymek, B, Sklepkiewicz, P, Zagozdzon, A, Noonan, T, Mahboubi, K, Conway, B, Sheeler, R, Beckett, P, Hungerford, W.M, Podjarny, A, Mitschler, A, Cousido-Siah, A, Fadel, F, Golebiowski, A. | | 登録日 | 2017-04-22 | | 公開日 | 2018-03-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.447 Å) | | 主引用文献 | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.
J. Med. Chem., 61, 2018
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6ZBD
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6ZBE
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6ORO
 | | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch antibody Ab874NHP | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab874NHP antibody Fab heavy chain, ... | | 著者 | Abernathy, M.E, Gristick, H.B, Bjorkman, P.J. | | 登録日 | 2019-04-30 | | 公開日 | 2019-06-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Immunization expands B cells specific to HIV-1 V3 glycan in mice and macaques.
Nature, 570, 2019
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9DQM
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7ZPD
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2293 | | 分子名称: | 1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | 著者 | Huber, S, Steinmetzer, T. | | 登録日 | 2022-04-27 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7ZTM
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2128 | | 分子名称: | 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | 著者 | Huber, S, Steinmetzer, T. | | 登録日 | 2022-05-10 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7ZV4
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2195 | | 分子名称: | 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | 著者 | Huber, S, Steinmetzer, T. | | 登録日 | 2022-05-13 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7U4R
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | 分子名称: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10 | | 著者 | Gannam, Z.T.K, Jamali, H, Gentzel, E, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | 登録日 | 2022-02-28 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.14 Å) | | 主引用文献 | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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3ZPX
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5I40
 | | BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | | 分子名称: | 1,2-ETHANEDIOL, 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Bromodomain-containing protein 9, ... | | 著者 | Murray, J.M. | | 登録日 | 2016-02-11 | | 公開日 | 2016-10-12 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.0402 Å) | | 主引用文献 | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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6I9Y
 | | The 2.14 A X-ray crystal structure of Sporosarcina pasteurii urease in complex with Au(I) ions | | 分子名称: | 1,2-ETHANEDIOL, GOLD ION, HYDROXIDE ION, ... | | 著者 | Mazzei, L, Cianci, M, Ciurli, S. | | 登録日 | 2018-11-26 | | 公開日 | 2019-05-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Inhibition Mechanism of Urease by Au(III) Compounds Unveiled by X-ray Diffraction Analysis.
Acs Med.Chem.Lett., 10, 2019
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