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Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13
分子名称:	3C-like proteinase, Nonstructural protein 12/13
著者	Shaqra, A.M, Schiffer, C.A.
登録日	2021-12-21
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TBT

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14
分子名称:	3C-like proteinase, Nonstructural protein 13/14
著者	Shaqra, A.M, Schiffer, C.A.
登録日	2021-12-22
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.45 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7T8M

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 5/6
分子名称:	3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者	Shaqra, A.M, Schiffer, C.A.
登録日	2021-12-16
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7T70

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5
分子名称:	3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者	Shaqra, A.M, Schiffer, C.A.
登録日	2021-12-14
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.35 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TC4

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16
分子名称:	3C-like proteinase, GLYCEROL, Nonstructural protein 15/16
著者	Shaqra, A.M, Schiffer, C.A.
登録日	2021-12-22
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.94 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TA4

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 9/10
分子名称:	3C-like proteinase, Nonstructural protein 9/10
著者	Shaqra, A.M, Schiffer, C.A.
登録日	2021-12-20
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.78 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7T9Y

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9
分子名称:	3C-like proteinase, GLYCEROL, Nonstructural protein 8/9
著者	Shaqra, A.M, Schiffer, C.A.
登録日	2021-12-20
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.18 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

1OR2

APOLIPOPROTEIN E3 (APOE3) TRUNCATION MUTANT 165
分子名称:	APOLIPOPROTEIN E
著者	Rupp, B, Segelke, B.W, Forstner, M.
登録日	1999-03-25
公開日	2000-04-10
最終更新日	2023-11-15
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Conformational flexibility in the apolipoprotein E amino-terminal domain structure determined from three new crystal forms: implications for lipid binding. Protein Sci., 9, 2000

7R26

PI3K delta in complex with SD5
分子名称:	5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者	Gutmann, S, Rummel, G, Shrestha, B.
登録日	2022-02-04
公開日	2022-05-18
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022

7R2B

PI3Kdelta in complex with an inhibitor
分子名称:	(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者	Gutmann, S, Rummel, G, Shrestha, B.
登録日	2022-02-04
公開日	2022-05-18
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022

5ITD

Crystal structure of PI3K alpha with PI3K delta inhibitor
分子名称:	5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者	Knapp, M.S, Elling, R.A.
登録日	2016-03-16
公開日	2016-09-07
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (3.02 Å)
主引用文献	Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors. Acs Med.Chem.Lett., 7, 2016

1OR3

APOLIPOPROTEIN E3 (APOE3), TRIGONAL TRUNCATION MUTANT 165
分子名称:	PROTEIN (APOLIPOPROTEIN E)
著者	Rupp, B, Segelke, B.W.
登録日	1998-12-01
公開日	2000-05-24
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (1.73 Å)
主引用文献	Conformational flexibility in the apolipoprotein E amino-terminal domain structure determined from three new crystal forms: implications for lipid binding. Protein Sci., 9, 2000

1JEA

ALTERED TOPOLOGY AND FLEXIBILITY IN ENGINEERED SUBTILISIN
分子名称:	CALCIUM ION, SUBTILISIN, SULFATE ION
著者	Bott, R.
登録日	1997-05-20
公開日	1997-11-26
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Engineered Bacillus lentus subtilisins having altered flexibility. J.Mol.Biol., 292, 1999

7MB8

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1)
分子名称:	3C-like proteinase, SER-ALA-VAL-LYS-LEU-GLN
著者	Lockbaum, G.J, Schiffer, C.A.
登録日	2021-03-31
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.62 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7MB6

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp6/7 (P6-P1)
分子名称:	3C-like proteinase, LYS-VAL-ALA-THR-VAL-GLN
著者	Lockbaum, G.J, Schiffer, C.A.
登録日	2021-03-31
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.21 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7MB5

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp5/6 (P6-P1)
分子名称:	3C-like proteinase, SER-GLY-VAL-THR-PHE-GLN
著者	Lockbaum, G.J, Schiffer, C.A.
登録日	2021-03-31
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7MB7

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp7/8 (P6-P1)
分子名称:	3C-like proteinase, ASN-ARG-ALA-THR-LEU-GLN
著者	Lockbaum, G.J, Schiffer, C.A.
登録日	2021-03-31
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.02 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7MB4

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (P6-P1)
分子名称:	3C-like proteinase, THR-SER-ALA-VAL-LEU-GLN
著者	Lockbaum, G.J, Schiffer, C.A.
登録日	2021-03-31
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.83 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7MB9

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp10/11 (P6-P1)
分子名称:	3C-like proteinase, ARG-GLU-PRO-MET-LEU-GLN
著者	Lockbaum, G.J, Schiffer, C.A.
登録日	2021-03-31
公開日	2022-06-22
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.81 Å)
主引用文献	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

1BZ4

APOLIPOPROTEIN E3 (APO-E3), TRUNCATION MUTANT 165
分子名称:	PROTEIN (APOLIPOPROTEIN E)
著者	Rupp, B, Segelke, B.
登録日	1998-11-05
公開日	1998-11-11
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Conformational flexibility in the apolipoprotein E amino-terminal domain structure determined from three new crystal forms: implications for lipid binding. Protein Sci., 9, 2000

4JPS

Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors
分子名称:	(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
著者	Knapp, M.S, Elling, R.A.
登録日	2013-03-19
公開日	2014-04-02
最終更新日	2024-05-22
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation. Bioorg.Med.Chem.Lett., 23, 2013

1C9N

BACILLUS LENTUS SUBSTILISIN VARIANT (SER 87) K27R/V104Y/N123S/T274A
分子名称:	CALCIUM ION, SERINE PROTEASE, SULFATE ION
著者	Bott, R.
登録日	1999-08-02
公開日	1999-10-06
最終更新日	2017-10-04
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Engineered Bacillus lentus subtilisins having altered flexibility. J.Mol.Biol., 292, 1999

1C9J

BACILLUS LENTUS SUBTILISIN K27R/N87S/V104Y/N123S/T274A VARIANT
分子名称:	CALCIUM ION, SERINE PROTEASE, SULFATE ION
著者	Bott, R.
登録日	1999-08-02
公開日	1999-10-06
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Engineered Bacillus lentus subtilisins having altered flexibility. J.Mol.Biol., 292, 1999

1C9M

BACILLUS LENTUS SUBTILSIN (SER 87) N76D/S103A/V104I
分子名称:	CALCIUM ION, SERINE PROTEASE, SULFATE ION
著者	Bott, R.
登録日	1999-08-02
公開日	1999-10-06
最終更新日	2017-10-04
実験手法	X-RAY DIFFRACTION (1.67 Å)
主引用文献	Engineered Bacillus lentus subtilisins having altered flexibility. J.Mol.Biol., 292, 1999

1DYQ

STAPHYLOCOCCAL ENTEROTOXIN A MUTANT VACCINE
分子名称:	Enterotoxin type A, SULFATE ION, ZINC ION
著者	Krupka, H.I, Segelke, B.W, Rupp, B.
登録日	2000-02-05
公開日	2001-03-19
最終更新日	2023-12-06
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Structural Basis for Abrogated Binding between Staphylococcal Enterotoxin a Superantigen Vaccine and Mhc-II? Protein Sci., 11, 2002

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