6OMU
 
 | | Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | | 分子名称: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, Tyrosine-protein kinase BTK | | 著者 | Mochalkin, I, Gardberg, A.S. | | 登録日 | 2019-04-19 | | 公開日 | 2019-08-14 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases.
J.Med.Chem., 62, 2019
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3KIV
 | | RECOMBINANT KRINGLE IV-10/M66 VARIANT OF HUMAN APOLIPOPROTEIN(A) | | 分子名称: | 6-AMINOHEXANOIC ACID, APOLIPOPROTEIN | | 著者 | Mochalkin, I, Tulinsky, A, Scanu, A. | | 登録日 | 1998-09-08 | | 公開日 | 1999-05-18 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Recombinant kringle IV-10 modules of human apolipoprotein(a): structure, ligand binding modes, and biological relevance.
Biochemistry, 38, 1999
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6N9P
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6DI0
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | 分子名称: | 6-(cyclohexylamino)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | 著者 | MOCHALKIN, I. | | 登録日 | 2018-05-22 | | 公開日 | 2018-10-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
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8KME
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2C00
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4KIV
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7N91
 | | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | | 分子名称: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | 著者 | Mochalkin, I. | | 登録日 | 2021-06-16 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7N93
 | | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | | 分子名称: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | 著者 | Mochalkin, I. | | 登録日 | 2021-06-16 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7KME
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1KIV
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1D6W
 | | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | | 分子名称: | (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide, DECAPEPTIDE INHIBITOR, SODIUM ION, ... | | 著者 | Mochalkin, I, Tulinsky, A. | | 登録日 | 1999-10-15 | | 公開日 | 2000-10-25 | | 最終更新日 | 2017-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1.
Acta Crystallogr.,Sect.D, 56, 2000
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2IKU
 | | Crystal Structure of Human Renin Complexed with Inhibitors | | 分子名称: | 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE, Renin | | 著者 | Mochalkin, I. | | 登録日 | 2006-10-02 | | 公開日 | 2006-12-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
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2J9G
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2IKO
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2IL2
 | | Crystal Structure of Human Renin Complexed with Inhibitor | | 分子名称: | CITRIC ACID, N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE, Renin | | 著者 | Mochalkin, I. | | 登録日 | 2006-10-02 | | 公開日 | 2006-12-05 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
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2V0L
 | | Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU) | | 分子名称: | BIFUNCTIONAL PROTEIN GLMU, SULFATE ION, TETRAETHYLENE GLYCOL, ... | | 著者 | Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y. | | 登録日 | 2007-05-14 | | 公開日 | 2008-01-15 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
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2W6O
 | | Crystal structure of Biotin carboxylase from E. coli in complex with 4-Amino-7,7-dimethyl-7,8-dihydro-quinazolinone fragment | | 分子名称: | 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one, BIOTIN CARBOXYLASE, CHLORIDE ION | | 著者 | Mochalkin, I, Miller, J.R. | | 登録日 | 2008-12-18 | | 公開日 | 2009-05-19 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.
Acs Chem.Biol., 4, 2009
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2W6Z
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2VQD
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2W0V
 | | Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 1 | | 分子名称: | 6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-METHOXYQUINAZOLIN-4(3H)-ONE, GLUCOSAMINE-1-PHOSPHATE N-ACETYLTRANSFERASE, SULFATE ION, ... | | 著者 | Mochalkin, I, Melnick, M. | | 登録日 | 2008-10-10 | | 公開日 | 2009-11-17 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae
To be Published
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2W6N
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2VPQ
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2VR1
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2W70
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