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4MC5
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BU of 4mc5 by Molmil
Crystal structure of a subtype H18 hemagglutinin homologue from A/flat-faced bat/Peru/033/2010 (H18N11)
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, Hemagglutinin, ...
著者Yang, H, Carney, P.J, Chang, J.C, Guo, Z, Stevens, J.
登録日2013-08-21
公開日2013-10-23
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.238 Å)
主引用文献New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
4MC7
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BU of 4mc7 by Molmil
Crystal structure of a subtype N11 neuraminidase-like protein of A/flat-faced bat/Peru/033/2010 (H18N11)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE
著者Yang, H, Carney, P.J, Chang, J.C, Guo, Z, Stevens, J.
登録日2013-08-21
公開日2013-10-23
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
4K6Z
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BU of 4k6z by Molmil
The Jak1 kinase domain in complex with compound 37
分子名称: (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1
著者Fong, R, Lupardus, P.J.
登録日2013-04-16
公開日2013-10-02
最終更新日2013-10-23
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4K77
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BU of 4k77 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 6
分子名称: 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one, Tyrosine-protein kinase JAK1
著者Eigenbrot, C, Shia, S.
登録日2013-04-16
公開日2013-10-02
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
5T8P
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BU of 5t8p by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2
分子名称: 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
著者Smith, M.A, McEwan, P.A.
登録日2016-09-08
公開日2017-01-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8Q
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BU of 5t8q by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to aryl pyrrole fragment 17
分子名称: 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
著者Smith, M.A, McEwan, P.A, Hymowitz, S.G.
登録日2016-09-08
公開日2017-01-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8F
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BU of 5t8f by Molmil
p110delta/p85alpha with taselisib (GDC-0032)
分子名称: 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Moertl, M, Steinbacher, S, Eigenbrot, C.
登録日2016-09-07
公開日2017-01-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8O
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BU of 5t8o by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3
分子名称: 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
著者Smith, M.A, McEwan, P, Hymowitz, S.G.
登録日2016-09-08
公開日2017-01-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
4PP9
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BU of 4pp9 by Molmil
ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE)
分子名称: N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide, SULFATE ION, Tyrosine-protein kinase ITK/TSK
著者Eigenbrot, C, Shia, S.
登録日2014-02-26
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPB
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BU of 4ppb by Molmil
ITK kinase domain with compound 28 (N-{1-[(1S)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
分子名称: N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Eigenbrot, C, Shia, S.
登録日2014-02-26
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PRJ
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BU of 4prj by Molmil
Aurora A kinase domain with compound 2 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide)
分子名称: Aurora kinase A, N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
著者Ultsch, M, Eigenbrot, C.
登録日2014-03-05
公開日2014-07-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
4PPC
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BU of 4ppc by Molmil
ITK kinase domain with compound 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
分子名称: N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Eigenbrot, C, Shia, S.
登録日2014-02-26
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPA
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BU of 4ppa by Molmil
ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
分子名称: N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Eigenbrot, C, Shia, S.
登録日2014-02-26
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PQN
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BU of 4pqn by Molmil
ITK kinase domain with compound GNE-9822
分子名称: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者McEwan, P.A, Barker, J.J, Eigenbrot, C.
登録日2014-03-03
公開日2014-07-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
1DEX
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BU of 1dex by Molmil
RHAMNOGALACTURONAN ACETYLESTERASE FROM ASPERGILLUS ACULEATUS AT 1.9 A RESOLUTION
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, RHAMNOGALACTURONAN ACETYLESTERASE, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
著者Molgaard, A, Kauppinen, S, Larsen, S.
登録日1999-11-16
公開日2000-04-26
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Rhamnogalacturonan acetylesterase elucidates the structure and function of a new family of hydrolases.
Structure Fold.Des., 8, 2000
1DEO
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BU of 1deo by Molmil
RHAMNOGALACTURONAN ACETYLESTERASE FROM ASPERGILLUS ACULEATUS AT 1.55 A RESOLUTION WITH SO4 IN THE ACTIVE SITE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, RHAMNOGALACTURONAN ACETYLESTERASE, SULFATE ION, ...
著者Molgaard, A, Kauppinen, S, Larsen, S.
登録日1999-11-15
公開日2000-04-26
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Rhamnogalacturonan acetylesterase elucidates the structure and function of a new family of hydrolases.
Structure Fold.Des., 8, 2000
1HRP
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BU of 1hrp by Molmil
CRYSTAL STRUCTURE OF HUMAN CHORIONIC GONADOTROPIN
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, HUMAN CHORIONIC GONADOTROPIN
著者Lapthorn, A.J, Harris, D.C, Isaacs, N.W.
登録日1994-08-15
公開日1994-11-01
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structure of human chorionic gonadotropin.
Nature, 369, 1994
1UHB
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BU of 1uhb by Molmil
Crystal structure of porcine alpha trypsin bound with auto catalyticaly produced native peptide at 2.15 A resolution
分子名称: 9-mer peptide from Trypsin, ACETATE ION, CALCIUM ION, ...
著者Pattabhi, V, Syed Ibrahim, B, Shamaladevi, N.
登録日2003-06-27
公開日2004-07-27
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Trypsin activity reduced by an autocatalytically produced nonapeptide.
J.Biomol.Struct.Dyn., 21, 2004
1QFW
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BU of 1qfw by Molmil
TERNARY COMPLEX OF HUMAN CHORIONIC GONADOTROPIN WITH FV ANTI ALPHA SUBUNIT AND FV ANTI BETA SUBUNIT
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY (ANTI ALPHA SUBUNIT) (HEAVY CHAIN), ANTIBODY (ANTI ALPHA SUBUNIT) (LIGHT CHAIN), ...
著者Tegoni, M, Spinelli, S, Cambillau, C.
登録日1999-04-15
公開日2000-04-26
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Crystal structure of a ternary complex between human chorionic gonadotropin (hCG) and two Fv fragments specific for the alpha and beta-subunits.
J.Mol.Biol., 289, 1999
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