8VRV
 
 | | GII.4c H2-tri HBGA norovirus protruding domain | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, FORMIC ACID, ... | | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | | Deposit date: | 2024-01-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Advancement of norovirus therapies
To Be Published
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5NC7
 | | ENAH EVH1 in complex with Ac-WPPPPTEDEL-NH2 | | Descriptor: | ActA-derived 10-mer Ac-FPPPPTEDEL-NH2 with acetylated (Ac) and amidated (NH2) termini. Phe is substitued by Trp to increase affinity for crystallization, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-03 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5ND0
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PP-[ProM-1]-TEDEL-NH2 | | Descriptor: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-07 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8VRU
 | | GII.4c apo norovirus protruding domain | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, FORMIC ACID | | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | | Deposit date: | 2024-01-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Advancement of norovirus therapies
To Be Published
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5NEG
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-13]-OEt | | Descriptor: | NITRATE ION, Protein enabled homolog, SULFATE ION, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-10 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6MBI
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5D4I
 | | Intact nitrite complex of a copper nitrite reductase determined by serial femtosecond crystallography | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION | | Authors: | Fukuda, Y, Tse, K.M, Nakane, T, Nakatsu, T, Suzuki, M, Sugahara, M, Inoue, S, Masuda, T, Yumoto, F, Matsugaki, N, Nango, E, Tono, K, Joti, Y, Kameshima, T, Song, C, Hatsui, T, Yabashi, M, Nureki, O, Murphy, M.E.P, Inoue, T, Iwata, S, Mizohata, E. | | Deposit date: | 2015-08-07 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Redox-coupled proton transfer mechanism in nitrite reductase revealed by femtosecond crystallography
Proc.Natl.Acad.Sci.USA, 113, 2016
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1R4C
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8DA2
 | | Acinetobacter baumannii L,D-transpeptidase | | Descriptor: | L,D-transpeptidase family protein | | Authors: | Toth, M, Stewart, N.K, Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2022-06-12 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The l,d-Transpeptidase Ldt Ab from Acinetobacter baumannii Is Poorly Inhibited by Carbapenems and Has a Unique Structural Architecture.
Acs Infect Dis., 8, 2022
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2QRW
 | | Crystal structure of Mycobacterium tuberculosis trHbO WG8F mutant | | Descriptor: | CYANIDE ION, Hemoglobin-like protein HbO, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Milani, M, Bolognesi, M. | | Deposit date: | 2007-07-30 | | Release date: | 2007-11-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The Roles of Tyr(CD1) and Trp(G8) in Mycobacterium tuberculosis Truncated Hemoglobin O in Ligand Binding and on the Heme Distal Site Architecture
Biochemistry, 46, 2007
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6S69
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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7A0O
 | | NMR structure of flagelliform spidroin (FlagSp) N-terminal domain from Trichonephila clavipes at pH 5.5 | | Descriptor: | Flagelliform spidroin variant 1 | | Authors: | Sarr, M, Kitoka, K, Walsh-White, K.-A, Kaldmae, M, Landreh, M, Rising, A, Johansson, J, Jaudzems, K, Kronqvist, N. | | Deposit date: | 2020-08-10 | | Release date: | 2021-08-18 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The dimerization mechanism of the N-terminal domain of spider silk proteins is conserved despite extensive sequence divergence.
J.Biol.Chem., 298, 2022
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7QKA
 | | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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5VAL
 | | BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide | | Descriptor: | N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
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5NBX
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-PP-[ProM-9]-OH | | Descriptor: | ACY-2L5-PRO-PRO-8SN, BROMIDE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-02 | | Release date: | 2018-03-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7A0I
 | | NMR structure of flagelliform spidroin (FlagSp) N-terminal domain from Trichonephila clavipes at pH 7.2 | | Descriptor: | Flagelliform spidroin variant 1 | | Authors: | Sarr, M, Kitoka, K, Walsh-White, K.-A, Kaldmae, M, Landreh, M, Rising, A, Johansson, J, Jaudzems, K, Kronqvist, N. | | Deposit date: | 2020-08-09 | | Release date: | 2021-08-18 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The dimerization mechanism of the N-terminal domain of spider silk proteins is conserved despite extensive sequence divergence.
J.Biol.Chem., 298, 2022
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5NDU
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OMe | | Descriptor: | GLYCEROL, NITRATE ION, Protein enabled homolog, ... | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2017-03-09 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6UVS
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6V1Z
 | | genome-containing AAVrh.39 particles | | Descriptor: | Capsid protein VP1, DNA (5'-D(*CP*A)-3') | | Authors: | Mietzsch, M, Agbandje-McKenna, M. | | Deposit date: | 2019-11-21 | | Release date: | 2019-12-11 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Comparative Analysis of the Capsid Structures of AAVrh.10, AAVrh.39, and AAV8.
J.Virol., 94, 2020
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6PIK
 | | Tetrameric cryo-EM ArnA | | Descriptor: | Bifunctional polymyxin resistance protein ArnA, UDP-4-amino-4-deoxy-L-arabinose formyltransferase | | Authors: | Yang, M, Gehring, K. | | Deposit date: | 2019-06-26 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (7.8 Å) | | Cite: | Cryo-electron microscopy structures of ArnA, a key enzyme for polymyxin resistance, revealed unexpected oligomerizations and domain movements.
J.Struct.Biol., 208, 2019
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6MFX
 | | Crystal structure of a 4-domain construct of a mutant of LgrA in the substrate donation state | | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Linear gramicidin synthase subunit A, N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Reimer, J.M, Eivaskhani, M, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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6MFZ
 | | Crystal structure of dimodular LgrA in a condensation state | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Linear gramicidin synthase subunit A | | Authors: | Reimer, J.M, Eivaskhani, M, Harb, I, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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8W2F
 | | Plasmodium falciparum 20S proteasome bound to an inhibitor | | Descriptor: | (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | | Authors: | Han, Y, Deng, X, Ray, S, Chen, Z, Phillips, M. | | Deposit date: | 2024-02-20 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Identification of potent and reversible piperidine carboxamides that are species-selective orally active proteasome inhibitors to treat malaria.
Cell Chem Biol, 31, 2024
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6S1V
 | | Crystal structure of dimeric M-PMV protease D26N mutant in complex with inhibitor | | Descriptor: | Gag-Pro-Pol polyprotein, PRO-0A1-VAL-PSA-ALA-MET-THR | | Authors: | Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. | | Deposit date: | 2019-06-19 | | Release date: | 2019-10-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
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5KDD
 | | Apo-structure of humanised RadA-mutant humRadA22 | | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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