8ZN3
 
 | | Structure of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with the expression tag bound in the substrate binding site of a neighbouring molecule at 2.41 A resolution. | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, PHOSPHONOACETIC ACID, ... | | Authors: | Ahmad, N, Sharma, P, Bhushan, A, Sharma, S, Singh, T.P. | | Deposit date: | 2024-05-25 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structure of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with the expression tag bound in the substrate binding site of a neighbouring molecule at 2.41 A resolution.
To Be Published
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9FJW
 | | Solution NMR structure of a peptide encompassing residues 2-36 of the human formin INF2 | | Descriptor: | Inverted formin-2 | | Authors: | Jimenez, M.A, Comas, L, Labat-de-Hoz, L, Correas, I, Alonso, M.A. | | Deposit date: | 2024-05-31 | | Release date: | 2024-09-11 | | Method: | SOLUTION NMR | | Cite: | Structure and function of the N-terminal extension of the formin INF2.
Cell Mol Life Sci, 79, 2022
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9BC4
 | | Transglutaminase 2 - Intermediate State | | Descriptor: | CALCIUM ION, GLYCEROL, HB-225 (gluten peptidomimetic TG2 inhibitor), ... | | Authors: | Sewa, A.S, Mathews, I.I, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BKQ
 | | Structure of penguinpox cGAMP PDE in apo and post reaction states | | Descriptor: | 9-{3-O-[(S)-thiophosphono]-alpha-L-lyxofuranosyl}-9H-purin-6-amine, GUANINE, Penguinpox cGAMP PDE | | Authors: | Hobbs, S.J, Nomburg, J, Doudna, J.A, Kranzusch, P.J. | | Deposit date: | 2024-04-29 | | Release date: | 2024-09-04 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Animal and bacterial viruses share conserved mechanisms of immune evasion.
Cell, 2024
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9AT3
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with an ethylcyclohexyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9EM0
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4URW
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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9C5E
 | | Covalent Complex Between Parkin Catalytic (Rcat) Domain and Ubiquitin | | Descriptor: | E3 ubiquitin-protein ligase parkin, Polyubiquitin-B, ZINC ION | | Authors: | Connelly, E.M, Rintala-Dempsey, A.C, Gundogdu, M, Freeman, E.A, Koszela, J, Aguirre, J.D, Zhu, G, Kamarainen, O, Tadayon, R, Walden, H, Shaw, G.S. | | Deposit date: | 2024-06-06 | | Release date: | 2024-08-14 | | Last modified: | 2024-10-09 | | Method: | SOLUTION NMR | | Cite: | Capturing the catalytic intermediates of parkin ubiquitination.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8YTD
 | | Crystal Structure of TrkA D5 domain in complex with two different macrocyclic peptides | | Descriptor: | 1,2-ETHANEDIOL, High affinity nerve growth factor receptor, Macrocyclic Peptide | | Authors: | Yamada, T, Mihara, K, Ueda, T, Yamauchi, D, Shimizu, M, Ando, A, Mayumi, K, Nakata, Z, Mikamiyama, H. | | Deposit date: | 2024-03-25 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Discovery and Hit to Lead Optimization of Macrocyclic Peptides as Novel Tropomyosin Receptor Kinase A Antagonists.
J.Med.Chem., 67, 2024
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8ZRZ
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8YTE
 | | Crystal Structure of TrkA D5 domain in complex with macrocyclic peptide | | Descriptor: | 1,2-ETHANEDIOL, AMINOMETHYLAMIDE, High affinity nerve growth factor receptor, ... | | Authors: | Yamada, T, Mihara, K, Ueda, T, Yamauchi, D, Shimizu, M, Ando, A, Mayumi, K, Nakata, Z, Mikamiyama, H. | | Deposit date: | 2024-03-25 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery and Hit to Lead Optimization of Macrocyclic Peptides as Novel Tropomyosin Receptor Kinase A Antagonists.
J.Med.Chem., 67, 2024
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4URY
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | GTPASE HRAS, N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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9GK2
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9BUJ
 | | Structure of PfPL1 from Pseudoalteromonas fuliginea | | Descriptor: | CALCIUM ION, Pectate lyase | | Authors: | Boraston, A.B, Hobbs, J.K. | | Deposit date: | 2024-05-17 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The structure of a pectin-active family 1 polysaccharide lyase from the marine bacterium Pseudoalteromonas fuliginea.
Acta Crystallogr.,Sect.F, 80, 2024
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9FA8
 | | Streptococcal Protein G antibody-binding domain C2 - variant 3 | | Descriptor: | C2 variant 3 | | Authors: | Jonnson, M, Ul Mushtaq, A, Nagy, T.M, von Witting, E, Lofblom, J, Nam, K, Wolf-Watz, M, Hober, S. | | Deposit date: | 2024-05-10 | | Release date: | 2024-10-02 | | Method: | SOLUTION NMR | | Cite: | Cooperative Folding as a Molecular Switch in an Evolved Antibody Binder.
J.Biol.Chem., 2024
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4W9F
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 5) | | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | | Authors: | van Molle, I, Hewitt, S, Galdeano, C, Gadd, M.S, Ciulli, A. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
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4W9X
 | | Crystal Structure of BMP-2-inducible kinase in complex with baricitinib | | Descriptor: | 1,2-ETHANEDIOL, BMP-2-inducible protein kinase, Baricitinib | | Authors: | Sorrell, F.J, Elkins, J.M, Krojer, T, Williams, E, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-08-28 | | Release date: | 2014-09-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Family-wide Structural Analysis of Human Numb-Associated Protein Kinases.
Structure, 24, 2016
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8THP
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8TFM
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4W9E
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 4) | | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | | Authors: | Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
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8TFF
 | | PorX with BeF3 phosphate analog | | Descriptor: | ACETATE ION, BERYLLIUM TRIFLUORIDE ION, CALCIUM ION, ... | | Authors: | Saran, A, Zeytuni, N. | | Deposit date: | 2023-07-11 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | PorX with BeF3 phosphate analog
To Be Published
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8TED
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8U50
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4W9J
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-4-methylpentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 13) | | Descriptor: | N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | | Authors: | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
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8TEF
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