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PDB: 12920 件
7RFS
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Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
分子名称: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
著者Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E.
登録日2021-07-14
公開日2021-11-10
最終更新日2022-01-05
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
7RSJ
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Structure of the VPS34 kinase domain with compound 14
分子名称: 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ...
著者Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
登録日2021-08-11
公開日2021-11-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.881 Å)
主引用文献Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7RSP
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Structure of the VPS34 kinase domain with compound 14
分子名称: (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3
著者Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
登録日2021-08-11
公開日2021-11-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7RSV
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Structure of the VPS34 kinase domain with compound 5
分子名称: (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ...
著者Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
登録日2021-08-11
公開日2021-11-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7R9L
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Crystal structure of HPK1 in complex with compound 2
分子名称: 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.332 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7R9P
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Crystal structure of HPK1 in complex with compound 14
分子名称: 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7R9T
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Crystal structure of HPK1 in complex with compound 17
分子名称: 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7R9N
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Crystal structure of HPK1 in complex with GNE1858
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ...
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7RRL
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BU of 7rrl by Molmil
Alternate Crystal Form of Human Malate Dehydrogenase I
分子名称: Malate dehydrogenase, cytoplasmic
著者McCue, W, Finzel, B.C.
登録日2021-08-09
公開日2022-02-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structural Studies to Enable Drug Discovery
Ph.D.Thesis,University of Minnesota, 2021
7RP3
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Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP
分子名称: 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, ...
著者Oh, A, Tam, C, Wang, W.
登録日2021-08-03
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
7RP2
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BU of 7rp2 by Molmil
Crystal structure of Kas G12C in complex with 2H11 CLAMP
分子名称: 1,2-ETHANEDIOL, CACODYLATE ION, GTPase KRas, ...
著者Oh, A, Tam, C, Wang, W.
登録日2021-08-03
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
7RP4
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Crystal structure of KRAS G12C in complex with GNE-1952
分子名称: 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ...
著者Oh, A, Tam, C, Wang, W.
登録日2021-08-03
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
7QGW
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Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Calpeptin, ...
著者Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D.
登録日2021-12-10
公開日2022-12-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7QKB
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Crystal structure of human Cathepsin L in complex with covalently bound GC376
分子名称: CHLORIDE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2021-12-17
公開日2022-12-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7QKA
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BU of 7qka by Molmil
Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2021-12-17
公開日2022-12-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7QKC
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BU of 7qkc by Molmil
Crystal structure of human Cathepsin L after incubation with Sulfo-Calpeptin
分子名称: Calpeptin, Cathepsin L, DI(HYDROXYETHYL)ETHER
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2021-12-17
公開日2022-12-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
3T2D
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BU of 3t2d by Molmil
Fructose-1,6-bisphosphate aldolase/phosphatase from Thermoproteus neutrophilus, FBP-bound form
分子名称: 1,6-di-O-phosphono-D-fructose, Fructose-1,6-bisphosphate aldolase/phosphatase, MAGNESIUM ION
著者Du, J, Say, R, Lue, W, Fuchs, G, Einsle, O.
登録日2011-07-22
公開日2011-10-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Active-site remodelling in the bifunctional fructose-1,6-bisphosphate aldolase/phosphatase.
Nature, 478, 2011
3SWH
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BU of 3swh by Molmil
Munc13-1, MUN domain, C-terminal module
分子名称: Protein unc-13 homolog A
著者Tomchick, D.R, Rizo, J, Li, W.
登録日2011-07-13
公開日2011-11-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献The Crystal Structure of a Munc13 C-terminal Module Exhibits a Remarkable Similarity to Vesicle Tethering Factors.
Structure, 19, 2011
3T9Z
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A. fulgidus GlnK3, ligand-free
分子名称: CITRATE ANION, Nitrogen regulatory protein P-II (GlnB-3)
著者Maier, S, Schleberger, P, Lue, W, Wacker, T, Pflueger, T, Litz, C, Andrade, S.L.A.
登録日2011-08-03
公開日2011-10-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Mechanism of disruption of the Amt-GlnK complex by P(II)-mediated sensing of 2-oxoglutarate.
Plos One, 6, 2011
3TDM
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Computationally designed TIM-barrel protein, HalfFLR
分子名称: Computationally designed two-fold symmetric TIM-barrel protein, FLR (half molecule), PHOSPHATE ION
著者Harp, J.M, Fortenberry, C, Bowman, E, Profitt, W, Dorr, B, Mizoue, L.
登録日2011-08-11
公開日2011-11-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Exploring symmetry as an avenue to the computational design of large protein domains.
J.Am.Chem.Soc., 133, 2011
3TA1
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A. fulgidus GlnK3, MgADP complex
分子名称: ADENOSINE-5'-DIPHOSPHATE, Nitrogen regulatory protein P-II (GlnB-3)
著者Maier, S, Schleberger, P, Lue, W, Wacker, T, Pflueger, T, Litz, C, Andrade, S.L.A.
登録日2011-08-03
公開日2011-10-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Mechanism of disruption of the Amt-GlnK complex by P(II)-mediated sensing of 2-oxoglutarate.
Plos One, 6, 2011
3TA0
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A. fulgidus GlnK3, MgATP complex
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Nitrogen regulatory protein P-II (GlnB-3)
著者Maier, S, Schleberger, P, Lue, W, Wacker, T, Pflueger, T, Litz, C, Andrade, S.L.A.
登録日2011-08-03
公開日2011-10-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Mechanism of disruption of the Amt-GlnK complex by P(II)-mediated sensing of 2-oxoglutarate.
Plos One, 6, 2011
3TDN
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Computationally designed two-fold symmetric Tim-barrel protein, FLR
分子名称: FLR SYMMETRIC ALPHA-BETA TIM BARREL
著者Harp, J.M, Fortenberry, C, Bowman, E, Profitt, W, Dorr, B, Mizoue, L, Meiler, J.
登録日2011-08-11
公開日2011-11-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Exploring symmetry as an avenue to the computational design of large protein domains.
J.Am.Chem.Soc., 133, 2011
1A5H
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CATALYTIC DOMAIN OF HUMAN TWO-CHAIN TISSUE PLASMINOGEN ACTIVATOR COMPLEX OF A BIS-BENZAMIDINE
分子名称: 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, TISSUE PLASMINOGEN ACTIVATOR
著者Renatus, M, Bode, W, Stubbs, M.T.
登録日1998-02-17
公開日1999-04-20
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural mapping of the active site specificity determinants of human tissue-type plasminogen activator. Implications for the design of low molecular weight substrates and inhibitors.
J.Biol.Chem., 272, 1997
4UJ6
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Structure of surface layer protein SbsC, domains 1-6
分子名称: SURFACE LAYER PROTEIN
著者Dordic, A, Pavkov-Keller, T, Eder, M, Egelseer, E.M, Davis, K, Mills, D, Sleytr, U.B, Kuehlbrandt, W, Vonck, J, Keller, W.
登録日2015-04-08
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structure of Surface Layer Protein Sbsc, Domains 1-6
To be Published

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