7REC
 
 | | Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CaMKII alpha hub bound to 5-HDC | | Descriptor: | 5-hydroxydiclofenac, Calcium/calmodulin-dependent protein kinase type II subunit alpha, SODIUM ION | | Authors: | McSpadden, E.D, Chi, C.C, Gee, C.L, Kuriyan, J. | | Deposit date: | 2021-07-12 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | GHB analogs confer neuroprotection through specific interaction with the CaMKII alpha hub domain.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6YVF
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-04-28 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6YY0
 | | bovine ATP synthase F1-peripheral stalk domain, state 1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase F(0) complex subunit B1, ... | | Authors: | Spikes, T, Montgomery, M.G, Walker, J.E. | | Deposit date: | 2020-05-04 | | Release date: | 2020-09-09 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Structure of the dimeric ATP synthase from bovine mitochondria.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5NJC
 | | E. coli Microcin-processing metalloprotease TldD/E (TldD E263A mutant) with hexapeptide bound | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Metalloprotease PmbA, ... | | Authors: | Ghilarov, D, Serebryakova, M, Stevenson, C.E.M, Hearnshaw, S.J, Volkov, D, Maxwell, A, Lawson, D.M, Severinov, K. | | Deposit date: | 2017-03-28 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The Origins of Specificity in the Microcin-Processing Protease TldD/E.
Structure, 25, 2017
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5NKK
 | | SMG8-SMG9 complex GDP bound | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Li, L, Basquin, J, Conti, E. | | Deposit date: | 2017-03-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structure of a SMG8-SMG9 complex identifies a G-domain heterodimer in the NMD effector proteins.
RNA, 23, 2017
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6Z0L
 | | Het-N2 - De novo designed three-helix heterodimer with Cysteine at the N2 position of the alpha-helix | | Descriptor: | CADMIUM ION, Cys-N2 Strand, Positive Strand, ... | | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V. | | Deposit date: | 2020-05-09 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site.
J.Am.Chem.Soc., 143, 2021
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7Q0O
 | | E. coli NfsA | | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NADPH nitroreductase | | Authors: | White, S.A, Grainger, A, Parr, R, Day, M.A, Jarrom, D, Graziano, A, Searle, P.F, Hyde, E.I. | | Deposit date: | 2021-10-15 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | The 3D-structure, kinetics and dynamics of the E. coli nitroreductase NfsA with NADP + provide glimpses of its catalytic mechanism.
Febs Lett., 596, 2022
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8OLJ
 | | Crystal structure of Archaeoglobus fulgidus AfAgo-N protein representing N-L1-L2 domains | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, Archaeoglobus fulgidus AfAgo-N protein representing N-L1-L2 domains, ... | | Authors: | Manakova, E.N, Zaremba, M, Grazulis, S. | | Deposit date: | 2023-03-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The missing part: the Archaeoglobus fulgidus Argonaute forms a functional heterodimer with an N-L1-L2 domain protein.
Nucleic Acids Res., 52, 2024
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6PWQ
 | | Crystal structure of Levansucrase from Bacillus subtilis mutant S164A at 2.6 A | | Descriptor: | CALCIUM ION, GLYCEROL, Glycoside hydrolase family 68 protein, ... | | Authors: | Diaz-Vilchis, A, Rodriguez-Alegria, M.E, Ortiz-Soto, M.E, Rudino-Pinera, E, Lopez-Munguia, A. | | Deposit date: | 2019-07-23 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Implications of the mutation S164A on Bacillus subtilis levansucrase product specificity and insights into protein interactions acting upon levan synthesis.
Int.J.Biol.Macromol., 161, 2020
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7TN9
 | | Structure of the Inmazeb cocktail and resistance to escape against Ebola virus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein, GP2, ... | | Authors: | Rayaprolu, V, Fulton, B, Rafique, A, Arturo, E, Williams, D, Hariharan, C, Callaway, H, Parvate, A, Schendel, S.L, Parekh, D, Hui, S, Shaffer, K, Pascal, K.E, Wloga, E, Giordano, S, Copin, R, Franklin, M, Boytz, R.M, Donahue, C, Davey, R, Baum, A, Kyratsous, C.A, Saphire, E.O. | | Deposit date: | 2022-01-20 | | Release date: | 2023-01-25 | | Last modified: | 2023-02-22 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure of the Inmazeb cocktail and resistance to Ebola virus escape.
Cell Host Microbe, 31, 2023
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8G7L
 | | ATP-bound mtHsp60 V72I | | Descriptor: | 60 kDa heat shock protein, mitochondrial, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | | Deposit date: | 2023-02-16 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly.
Biorxiv, 2023
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8OS6
 | | Structure of a GFRA1/GDNF LICAM complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Houghton, F.M, Adams, S.E, Briggs, D.C, McDonald, N.Q. | | Deposit date: | 2023-04-18 | | Release date: | 2023-11-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Architecture and regulation of a GDNF-GFR alpha 1 synaptic adhesion assembly.
Nat Commun, 14, 2023
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8G7M
 | | ATP-bound mtHsp60 V72I focus | | Descriptor: | 60 kDa heat shock protein, mitochondrial, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | | Deposit date: | 2023-02-16 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly.
Biorxiv, 2023
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8G7O
 | | ATP- and mtHsp10-bound mtHsp60 V72I focus | | Descriptor: | 10 kDa heat shock protein, mitochondrial, 60 kDa heat shock protein, ... | | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | | Deposit date: | 2023-02-16 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly.
Biorxiv, 2023
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8G7N
 | | ATP- and mtHsp10-bound mtHsp60 V72I | | Descriptor: | 10 kDa heat shock protein, mitochondrial, 60 kDa heat shock protein, ... | | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | | Deposit date: | 2023-02-16 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly.
Biorxiv, 2023
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4YO5
 | | EAEC T6SS TssA-Cterminus | | Descriptor: | TssA | | Authors: | Durand, E, Zoued, A, Spinelli, S, Douzi, B, Brunet, Y.R, Bebeacua, C, Legrand, P, Journet, L, Mignot, T, Cambillau, C, Cascales, E. | | Deposit date: | 2015-03-11 | | Release date: | 2016-02-17 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Priming and polymerization of a bacterial contractile tail structure.
Nature, 531, 2016
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6NFP
 | | 1.7 Angstrom Resolution Crystal Structure of Arginase from Bacillus subtilis subsp. subtilis str. 168 | | Descriptor: | 1,2-ETHANEDIOL, Arginase, CHLORIDE ION, ... | | Authors: | Minasov, G, Wawrzak, Z, Evdokimova, E, Grimshaw, S, Kwon, K, Savchenko, A, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-12-20 | | Release date: | 2019-01-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1.7 Angstrom Resolution Crystal Structure of Arginase from Bacillus subtilis subsp. subtilis str. 168
To Be Published
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7OXX
 | | CrabP2 mutant R30AK31A | | Descriptor: | Cellular retinoic acid-binding protein 2, SODIUM ION | | Authors: | Tomlinson, C.W.E, Basle, A, Pohl, E. | | Deposit date: | 2021-06-23 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structural requirements for the specific binding of CRABP2 to cyclin D3
To Be Published
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8EXL
 | | Crystal structure of PI3K-alpha in complex with taselisib | | Descriptor: | 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 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXO
 | | Crystal structure of PI3K-alpha in complex with compound 19 | | Descriptor: | 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXU
 | | Crystal structure of PI3K-alpha in complex with compound 30 | | Descriptor: | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXV
 | | Crystal structure of PI3K-alpha in complex with compound 32 | | Descriptor: | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8F68
 | | E. coli cytochrome bo3 ubiquinol oxidase monomer | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, COPPER (II) ION, Cytochrome bo(3) ubiquinol oxidase subunit 1, ... | | Authors: | Guo, Y, Karimullina, E, Borek, D, Savchenko, A. | | Deposit date: | 2022-11-16 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Monomer and dimer structures of cytochrome bo 3 ubiquinol oxidase from Escherichia coli.
Protein Sci., 32, 2023
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7RFR
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.626 Å) | | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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8GHR
 | | Structure of human ENPP1 in complex with variable heavy domain VH27.2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Carozza, J.A, Wang, H, Solomon, P.E, Wells, J.A, Li, L. | | Deposit date: | 2023-03-10 | | Release date: | 2023-08-02 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Discovery of VH domains that allosterically inhibit ENPP1.
Nat.Chem.Biol., 20, 2024
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