7JNC
| cryo-EM structure of human proton-activated chloride channel PAC at pH 4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Proton-activated chloride channel | Authors: | Lu, W, Ruan, R, Du, J. | Deposit date: | 2020-08-04 | Release date: | 2020-11-11 | Last modified: | 2020-12-23 | Method: | ELECTRON MICROSCOPY (3.73 Å) | Cite: | Structures and pH-sensing mechanism of the proton-activated chloride channel. Nature, 588, 2020
|
|
7K1B
| CryoEM structure of DNA-PK catalytic subunit complexed with DNA (Complex II) | Descriptor: | DNA (5'-D(P*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*GP*CP*AP*TP*GP*C)-3'), DNA (5'-D(P*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), DNA-dependent protein kinase catalytic subunit | Authors: | Chen, X, Gellert, M, Yang, W. | Deposit date: | 2020-09-07 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structure of an activated DNA-PK and its implications for NHEJ. Mol.Cell, 81, 2021
|
|
7ZSD
| cryo-EM structure of omicron spike in complex with de novo designed binder, local | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, de novo designed binder | Authors: | Pablo, G, Sarah, W, Alexandra, V.H, Anthony, M, Andreas, S, Zander, H, Dongchun, N, Shuguang, T, Freyr, S, Casper, G, Priscilla, T, Alexandra, T, Stephane, R, Sandrine, G, Jane, M, Aaron, P, Zepeng, X, Yan, C, Pu, H, George, G, Elisa, O, Beat, F, Didier, T, Henning, S, Michael, B, Bruno, E.C. | Deposit date: | 2022-05-06 | Release date: | 2023-03-01 | Last modified: | 2023-05-24 | Method: | ELECTRON MICROSCOPY (3.29 Å) | Cite: | De novo design of protein interactions with learned surface fingerprints. Nature, 617, 2023
|
|
7ZSS
| cryo-EM structure of D614 spike in complex with de novo designed binder | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Pablo, G, Sarah, W, Alexandra, V.H, Anthony, M, Andreas, S, Zander, H, Dongchun, N, Shuguang, T, Freyr, S, Casper, G, Priscilla, T, Alexandra, T, Stephane, R, Sandrine, G, Jane, M, Aaron, P, Zepeng, X, Yan, C, Pu, H, George, G, Elisa, O, Beat, F, Didier, T, Henning, S, Michael, B, Bruno, E.C. | Deposit date: | 2022-05-08 | Release date: | 2023-03-01 | Last modified: | 2023-05-24 | Method: | ELECTRON MICROSCOPY (2.63 Å) | Cite: | De novo design of protein interactions with learned surface fingerprints. Nature, 617, 2023
|
|
7JW2
| Crystal structure of Aedes aegypti Nibbler EXO domain | Descriptor: | Exonuclease mut-7 homolog | Authors: | Xie, W, Sowemimo, I, Hayashi, R, Wang, J, Brennecke, J, Ameres, S.L, Patel, D.J. | Deposit date: | 2020-08-24 | Release date: | 2021-01-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-function analysis of microRNA 3'-end trimming by Nibbler. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6ZRU
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | Descriptor: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | Deposit date: | 2020-07-14 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
|
|
7K4Q
| Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole | Descriptor: | 6-NITROBENZOTRIAZOLE, Endo-1,4-beta-xylanase, SULFATE ION | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
|
|
7JYC
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-08-30 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
|
|
7K4V
| Crystal structure of Kemp Eliminase HG3.17 | Descriptor: | Endo-1,4-beta-xylanase, TETRAETHYLENE GLYCOL | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
|
|
7K19
| CryoEM structure of DNA-PK catalytic subunit complexed with DNA (Complex I) | Descriptor: | DNA (5'-D(*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*GP*CP*AP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), DNA-dependent protein kinase catalytic subunit | Authors: | Chen, X, Gellert, M, Yang, W. | Deposit date: | 2020-09-07 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structure of an activated DNA-PK and its implications for NHEJ. Mol.Cell, 81, 2021
|
|
7K4Z
| Crystal structure of Kemp Eliminase HG3.17 in complex with the transition state analog 6-nitrobenzotriazole | Descriptor: | 6-NITROBENZOTRIAZOLE, Endo-1,4-beta-xylanase, PENTAETHYLENE GLYCOL | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
|
|
7K1J
| CryoEM structure of inactivated-form DNA-PK (Complex III) | Descriptor: | DNA (5'-D(*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*GP*CP*A)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), DNA-dependent protein kinase catalytic subunit, ... | Authors: | Chen, X, Gellert, M, Yang, W. | Deposit date: | 2020-09-07 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structure of an activated DNA-PK and its implications for NHEJ. Mol.Cell, 81, 2021
|
|
7K3V
| Apoferritin structure at 1.34 angstrom resolution determined from a 300 kV Titan Krios G3i electron microscope with K3 detector | Descriptor: | Ferritin heavy chain, SODIUM ION, ZINC ION | Authors: | Zhang, K, Pintilie, G, Li, S, Schmid, M, Chiu, W. | Deposit date: | 2020-09-14 | Release date: | 2020-11-18 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (1.34 Å) | Cite: | Resolving individual atoms of protein complex by cryo-electron microscopy. Cell Res., 30, 2020
|
|
6DU2
| Structure of Scp1 D96N bound to REST-pS861/4 peptide | Descriptor: | MAGNESIUM ION, REST-pS861/4, carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform X2 | Authors: | Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J. | Deposit date: | 2018-06-19 | Release date: | 2018-09-26 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST). J. Biol. Chem., 293, 2018
|
|
7SCP
| The crystal structure of ScoE in complex with intermediate | Descriptor: | (3R)-3-(oxaloamino)butanoic acid, 1,2-ETHANEDIOL, FE (II) ION, ... | Authors: | Cha, L, Chen, J, Zhou, J, Chang, W. | Deposit date: | 2021-09-28 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Deciphering the Reaction Pathway of Mononuclear Iron Enzyme-Catalyzed N-C Triple Bond Formation in Isocyanide Lipopeptide and Polyketide Biosynthesis Acs Catalysis, 12, 2022
|
|
6ZH0
| Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
|
|
7K41
| Bacterial O-GlcNAcase (OGA) with compound | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | Authors: | Lane, W, Tjhen, R, Snell, G, Sang, B. | Deposit date: | 2020-09-14 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization. J.Med.Chem., 64, 2021
|
|
7K4U
| Crystal structure of Kemp Eliminase HG3 K50Q in complex with the transition state analog 6-nitrobenzotriazole | Descriptor: | 6-NITROBENZOTRIAZOLE, Endo-1,4-beta-xylanase | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
|
|
6ZRT
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | Deposit date: | 2020-07-14 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
|
|
7K3T
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-13 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
|
|
7K3W
| Apoferritin structure at 1.36 angstrom resolution determined from a 300 kV Titan Krios G3i electron microscope with Falcon4 detector | Descriptor: | Ferritin heavy chain, SODIUM ION, ZINC ION | Authors: | Zhang, K, Pintilie, G, Li, S, Schmid, M, Chiu, W. | Deposit date: | 2020-09-14 | Release date: | 2020-11-18 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (1.36 Å) | Cite: | Resolving individual atoms of protein complex by cryo-electron microscopy. Cell Res., 30, 2020
|
|
7K1N
| CryoEM structure of inactivated-form DNA-PK (Complex V) | Descriptor: | DNA (5'-D(P*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*GP*CP*A)-3'), DNA (5'-D(P*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), DNA-dependent protein kinase catalytic subunit, ... | Authors: | Chen, X, Gellert, M, Yang, W. | Deposit date: | 2020-09-08 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structure of an activated DNA-PK and its implications for NHEJ. Mol.Cell, 81, 2021
|
|
7K4W
| Crystal structure of Kemp Eliminase HG3.17 in the inactive state | Descriptor: | CALCIUM ION, Endo-1,4-beta-xylanase | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
|
|
7K6D
| SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected) | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
|
|
7GQH
| PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1509711879 | Descriptor: | 6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one, Protease 3C | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-24 | Release date: | 2023-11-29 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | PanDDA analysis group deposition To Be Published
|
|