6X5D
 
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1GMY
 | | Cathepsin B complexed with dipeptidyl nitrile inhibitor | | 分子名称: | 2-AMINOETHANIMIDIC ACID, 3-METHYLPHENYLALANINE, CATHEPSIN B, ... | | 著者 | Greenspan, P.D, Clark, K.L, Tommasi, R.A, Cowen, S.D, McQuire, L.W, Farley, D.L, van Duzer, J.H, Goldberg, R.L, Zhou, H, Du, Z, Fitt, J.J, Coppa, D.E, Fang, Z, Macchia, W, Zhu, L, Capparelli, M.P, Goldstein, R, Wigg, A.M, Doughty, J.R, Bohacek, R.S, Knap, A.K. | | 登録日 | 2001-09-25 | | 公開日 | 2002-09-19 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Identification of Dipeptidyl Nitriles as Potent and Selective Inhibitors of Cathepsin B Through Structure-Based Drug Design
J.Med.Chem., 44, 2001
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6W4E
 | | NMR-driven structure of KRAS4B-GTP homodimer on a lipid bilayer nanodisc | | 分子名称: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Apolipoprotein A-I, ... | | 著者 | Lee, K, Fang, Z, Enomoto, M, Gasmi-Seabrook, G.M, Zheng, L, Marshall, C.B, Ikura, M. | | 登録日 | 2020-03-10 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Two Distinct Structures of Membrane-Associated Homodimers of GTP- and GDP-Bound KRAS4B Revealed by Paramagnetic Relaxation Enhancement.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6W4F
 | | NMR-driven structure of KRAS4B-GDP homodimer on a lipid bilayer nanodisc | | 分子名称: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | | 著者 | Lee, K, Fang, Z, Enomoto, M, Gasmi-Seabrook, G.M, Zheng, L, Marshall, C.B, Ikura, M. | | 登録日 | 2020-03-10 | | 公開日 | 2020-04-29 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Two Distinct Structures of Membrane-Associated Homodimers of GTP- and GDP-Bound KRAS4B Revealed by Paramagnetic Relaxation Enhancement.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7KU4
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7KWK
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3HG8
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3IJK
 | | 5-OMe modified DNA 8mer | | 分子名称: | 5'-D(*GP*(UMS)P*GP*(T5O)P*AP*CP*AP*C)-3' | | 著者 | Sheng, J, Zhang, W, Hassan, A.E.A, Gan, J, Huang, Z. | | 登録日 | 2009-08-04 | | 公開日 | 2009-10-06 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Synthesis of Pyrimidine Modified Seleno-DNA as a Novel Approach to Antisense Candidate
Chemistryselect, 8, 2023
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3LTU
 | | 5-SeMe-dU containing DNA 8mer | | 分子名称: | 5'-D(*GP*(UMS)P*GP*(T5S)P*AP*CP*AP*C)-3' | | 著者 | Sheng, J, Hassan, A.E.A, Zhang, W, Gan, J, Huang, Z. | | 登録日 | 2010-02-16 | | 公開日 | 2010-03-09 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Synthesis of Pyrimidine Modified Seleno-DNA as a Novel Approach to Antisense Candidate
Chemistryselect, 8, 2023
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8CIJ
 | | CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | | 分子名称: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | 著者 | Musil, D, Toure, M. | | 登録日 | 2023-02-09 | | 公開日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.821 Å) | | 主引用文献 | Discovery of quinazoline HPK1 inhibitors with high cellular potency.
Bioorg.Med.Chem., 92, 2023
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8CDW
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7SLR
 | | HIV Reverse Transcriptase with compound Pyr01 | | 分子名称: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | 著者 | Klein, D.J, Zebisch, M, Gu, M. | | 登録日 | 2021-10-24 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.179 Å) | | 主引用文献 | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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7SLS
 | | HIV Reverse Transcriptase with compound Pyr02 | | 分子名称: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | 著者 | Klein, D.J, Zebisch, M, Gu, M. | | 登録日 | 2021-10-24 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.078 Å) | | 主引用文献 | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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8DZH
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8DZI
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8HBC
 | | Crystal structure of the CysR-CTLD3 fragment of human DEC205 | | 分子名称: | Lymphocyte antigen 75 | | 著者 | Kong, D, Yu, B, Hu, Z, Cheng, C, Cao, L, He, Y. | | 登録日 | 2022-10-28 | | 公開日 | 2023-11-01 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | | 主引用文献 | Interaction of human dendritic cell receptor DEC205/CD205 with keratins.
J.Biol.Chem., 300, 2024
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6UL5
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | | 著者 | Ruiz, F.X, Pilch, A, Arnold, E. | | 登録日 | 2019-10-06 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
J.Med.Chem., 63, 2020
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7RQT
 | | THE B-DNA DODECAMER With HIGH RESOLUTION | | 分子名称: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | 著者 | Chen, C, Huang, Z. | | 登録日 | 2021-08-08 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | 2'-beta-Selenium Atom on Thymidine to Control beta-Form DNA Conformation and Large Crystal Formation
Cryst.Growth Des., 2022
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6KXH
 | | Alp1U_Y247F mutant in complex with Fluostatin C | | 分子名称: | D-MALATE, Fluostatin C, Putative hydrolase, ... | | 著者 | Zhang, L, Yingli, Z, De, B.C, Zhang, C. | | 登録日 | 2019-09-11 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.78039551 Å) | | 主引用文献 | Mutation of an atypical oxirane oxyanion hole improves regioselectivity of the alpha / beta-fold epoxide hydrolase Alp1U.
J.Biol.Chem., 295, 2020
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6KXR
 | | Crystal structure of wild type Alp1U from the biosynthesis of kinamycins | | 分子名称: | D-MALATE, Putative hydrolase | | 著者 | Zhang, L, Yingli, Z, De, B.C, Zhang, C. | | 登録日 | 2019-09-12 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.45073676 Å) | | 主引用文献 | Mutation of an atypical oxirane oxyanion hole improves regioselectivity of the alpha / beta-fold epoxide hydrolase Alp1U.
J.Biol.Chem., 295, 2020
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7R60
 | | BTK in complex with 18A | | 分子名称: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A. | | 登録日 | 2021-06-22 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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7R61
 | | BTK in complex with 25A | | 分子名称: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A. | | 登録日 | 2021-06-22 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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9AXC
 | | Activated CRAF/MEK heterotetramer from focused refinement of CRAF/MEK/14-3-3 complex | | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide | | 著者 | Quade, B, Cohen, S.E, Huang, X. | | 登録日 | 2024-03-06 | | 公開日 | 2024-04-17 | | 実験手法 | ELECTRON MICROSCOPY (4.16 Å) | | 主引用文献 | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers.
Cancer Discov, 2024
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9AYA
 | | Crystal structure of CRAF/MEK complex with NST-628 and active RAF dimer | | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | | 著者 | Quade, B, Huang, X. | | 登録日 | 2024-03-07 | | 公開日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers.
Cancer Discov, 2024
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9AXA
 | | CryoEM structure of activated CRAF/MEK/14-3-3 complex with NST-628 | | 分子名称: | 14-3-3 protein sigma, Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, ... | | 著者 | Quade, B, Cohen, S.E, Huang, X. | | 登録日 | 2024-03-06 | | 公開日 | 2024-04-17 | | 実験手法 | ELECTRON MICROSCOPY (4.36 Å) | | 主引用文献 | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers.
Cancer Discov, 2024
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