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5VLR
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BU of 5vlr by Molmil
CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
分子名称: 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Sack, J.S.
登録日2017-04-26
公開日2017-06-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
6ORM
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BU of 6orm by Molmil
Crystal Structure of Peruvianin-I (Cysteine peptidase from Thevetia peruviana latex)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Peruvianin-I, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Cruz, W.T, Bezerra, E.H.S, da Silva, F.M.S, Freire, V.N, Ramos, M.V, Rocha, B.A.M, Freitas, C.D.T.
登録日2019-04-30
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Crystal structure and specific location of a germin-like protein with proteolytic activity from Thevetia peruviana.
Plant Sci., 298, 2020
6DCW
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BU of 6dcw by Molmil
Crystal structure of human anti-tau antibody CBTAU-27.1 Fab in complex with a human tau peptide
分子名称: Heavy chain of CBTAU27.1 Fab, Light chain of CBTAU27.1 Fab, tau peptide
著者Zhu, X, Zhang, H, Wilson, I.A.
登録日2018-05-08
公開日2018-06-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A common antigenic motif recognized by naturally occurring human VH5-51/VL4-1 anti-tau antibodies with distinct functionalities.
Acta Neuropathol Commun, 6, 2018
4E20
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BU of 4e20 by Molmil
Structure of mouse Tyk-2 complexed to a 3-aminoindazole inhibitor
分子名称: N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide, Non-receptor tyrosine-protein kinase TYK2
著者Argiriadi, M.A, Talanian, R.V, Borhani, D.W.
登録日2012-03-07
公開日2012-10-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Enabling structure-based drug design of Tyk2 through co-crystallization with a stabilizing aminoindazole inhibitor.
Bmc Struct.Biol., 12, 2012
7SXJ
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BU of 7sxj by Molmil
BIO-2895 (BRD0705) bound GSK3beta-axin complex
分子名称: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXG
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BU of 7sxg by Molmil
BIO-8546 bound GSK3alpha-axin complex
分子名称: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXF
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BU of 7sxf by Molmil
BIO-2895 (BRD0705) bound GSK3alpha-axin complex
分子名称: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ...
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXH
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BU of 7sxh by Molmil
BIO-8546 bound GSK3beta-axin complex
分子名称: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
4QPS
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BU of 4qps by Molmil
Crystal structure of Jak3 complexed to N-[3-(6-Phenylamino-pyrazin-2-yl)-3H-benzoimidazol-5-yl]-acrylamide
分子名称: N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide, Tyrosine-protein kinase JAK3
著者Argiriadi, M.A, Goedken, E.R.
登録日2014-06-24
公開日2015-01-14
最終更新日2015-03-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Tricyclic Covalent Inhibitors Selectively Target Jak3 through an Active Site Thiol.
J.Biol.Chem., 290, 2015
3CJ0
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BU of 3cj0 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments
分子名称: 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid, RNA-directed RNA polymerase
著者Kissinger, c.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CIZ
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BU of 3ciz by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments
分子名称: 2-amino-5-bromobenzoic acid, RNA-directed RNA polymerase, ZINC ION
著者Hendle, j.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CJ2
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BU of 3cj2 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
分子名称: 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline, NICKEL (II) ION, RNA-directed RNA polymerase
著者Kissinger, c.
登録日2008-03-12
公開日2008-04-15
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CJ4
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BU of 3cj4 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
分子名称: 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid, NICKEL (II) ION, RNA-directed RNA polymerase
著者Antonysamy, s.s.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CJ5
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BU of 3cj5 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
分子名称: N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide, RNA-directed RNA polymerase
著者Hendle, j.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3KA0
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BU of 3ka0 by Molmil
MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide
分子名称: 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide, MAP kinase-activated protein kinase 2
著者Argiriadi, M.A, Talanian, R.V, Borhani, D.W.
登録日2009-10-16
公開日2010-01-12
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
3KC3
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BU of 3kc3 by Molmil
MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine
分子名称: MAP kinase-activated protein kinase 2, N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
著者Argiriadi, M.A, Talanian, R.V, Borhani, D.W.
登録日2009-10-20
公開日2010-01-12
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
3CJ3
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BU of 3cj3 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
分子名称: 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline, NICKEL (II) ION, RNA-directed RNA polymerase
著者Kissinger, c.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
7MFH
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BU of 7mfh by Molmil
Crystal structure of BIO-32546 bound mouse Autotaxin
分子名称: (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Chodaparambil, J.V.
登録日2021-04-09
公開日2022-04-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546.
Acs Med.Chem.Lett., 12, 2021
7JTM
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BU of 7jtm by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST
分子名称: Nuclear receptor ROR-gamma, trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
著者Sack, J.S.
登録日2020-08-18
公開日2020-09-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Tricyclic sulfones as potent, selective and efficacious ROR gamma t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.
Bioorg.Med.Chem.Lett., 30, 2020
7KQJ
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BU of 7kqj by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST
分子名称: N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide, Nuclear receptor ROR-gamma
著者Sack, J.S.
登録日2020-11-16
公開日2021-02-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.645 Å)
主引用文献Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313.
J.Med.Chem., 64, 2021

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