6GKE
 
 | | Aleuria aurantia lectin AAL N224Q mutant in complex with Fucalpha1-6GlcNAc | | Descriptor: | 1,2-ETHANEDIOL, Fucose-specific lectin, GLYCEROL, ... | | Authors: | Houser, J, Wimmerova, M, Herrera, H, Mehta, A.S. | | Deposit date: | 2018-05-19 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Structural dynamics and applications of a fucose-binding lectin with enhanced binding to alpha-1,6-linked core fucosylation
To Be Published
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5KDE
 | | Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 1 and inorganic pyrophosphate | | Descriptor: | 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine, Inorganic pyrophosphatase, PYROPHOSPHATE 2- | | Authors: | Pang, A.H, Garzan, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2016-06-08 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
ACS Chem. Biol., 11, 2016
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6DIL
 | | HIV-1 protease with single mutation L76V in complex with tipranavir | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2018-05-23 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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5KDL
 | | Crystal structure of the 4 alanine insertion variant of the Gi alpha1 subunit bound to GTPgammaS | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Guanine nucleotide-binding protein G(i) subunit alpha-1, MAGNESIUM ION | | Authors: | Kaya, A.I, Lokits, A.D, Gilbert, J, Iverson, T.M, Meiler, J, Hamm, H.E. | | Deposit date: | 2016-06-08 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.665 Å) | | Cite: | A Conserved Hydrophobic Core in G alpha i1 Regulates G Protein Activation and Release from Activated Receptor.
J.Biol.Chem., 291, 2016
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5T5X
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5LHE
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7NET
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6MHO
 | | Structure of the human TRPV3 channel in the apo conformation | | Descriptor: | Transient receptor potential cation channel subfamily V member 3 | | Authors: | Zubcevic, L, Herzik, M.A, Wu, M, Borschel, W.F, Hirschi, M, Song, A, Lander, G.C, Lee, S.Y. | | Deposit date: | 2018-09-18 | | Release date: | 2018-10-03 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Conformational ensemble of the human TRPV3 ion channel.
Nat Commun, 9, 2018
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4NZ3
 | | Structure of Vibrio cholerae chitin de-N-acetylase in complex with DI(N-ACETYL-D-GLUCOSAMINE) (CBS) in P 21 21 21 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Deacetylase DA1, ... | | Authors: | Albesa-Jove, D, Andres, E, Biarnes, X, Planas, A, Guerin, M.E. | | Deposit date: | 2013-12-11 | | Release date: | 2014-08-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.114 Å) | | Cite: | Structural basis of chitin oligosaccharide deacetylation.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NO8
 | | yCP in complex with Z-Leu-Leu-Leu-ketoamide | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide, Probable proteasome subunit alpha type-7, ... | | Authors: | Stein, M.L, Cui, H, Beck, P, Dubiella, C, Voss, C, Krueger, A, Schmidt, B, Groll, M. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Angew.Chem.Int.Ed.Engl., 53, 2014
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8BHA
 | | GABA-A receptor a5 homomer - a5V3 - Basmisanil - HR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Basmisanil, Gamma-aminobutyric acid receptor subunit alpha-5 | | Authors: | Malinauskas, T.M, Wahid, A.A, Hardwick, S.W, Chirgadze, D.Y, Miller, P.S. | | Deposit date: | 2022-10-30 | | Release date: | 2023-11-01 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (2.67 Å) | | Cite: | The molecular basis of drug selectivity for alpha 5 subunit-containing GABA A receptors.
Nat.Struct.Mol.Biol., 30, 2023
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7A18
 | | 50S Deinococcus radiodurans ribosome bounded with mycinamicin IV | | Descriptor: | 50S ribosomal protein L13, 50S ribosomal protein L14, 50S ribosomal protein L15, ... | | Authors: | Breiner, E, Eyal, Z, Matzov, D, Halfon, Y, Cimicata, G, Rozenberg, H, Zimmerman, E, Bashan, A, Yonath, A. | | Deposit date: | 2020-08-12 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Ribosome-binding and anti-microbial studies of the mycinamicins, 16-membered macrolide antibiotics from Micromonospora griseorubida.
Nucleic Acids Res., 49, 2021
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6ML9
 | | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) D30A mutant from Salmonella typhimurium complexed with arginine | | Descriptor: | ACETATE ION, ARGININE, GLYCEROL, ... | | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | | Deposit date: | 2018-09-27 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.687 Å) | | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein.
Febs J., 287, 2020
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6DLB
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4Z4K
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4Z4W
 | | Crystal structure of GII.10 P domain in complex with 4.7mM fucose | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, beta-L-fucopyranose | | Authors: | Koromyslova, A.D, Leuthold, M.M, Hansman, G.S. | | Deposit date: | 2015-04-02 | | Release date: | 2015-05-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The sweet quartet: Binding of fucose to the norovirus capsid.
Virology, 483, 2015
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6SNN
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid | | Descriptor: | BENZOIC ACID, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Oebbeke, M, Merkl, S, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2019-08-27 | | Release date: | 2020-09-09 | | Last modified: | 2020-12-30 | | Method: | X-RAY DIFFRACTION (1.817 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7UR4
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6MLN
 | | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) S72A mutant from Salmonella typhimurium complexed with arginine | | Descriptor: | ACETATE ION, ARGININE, GLYCEROL, ... | | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | | Deposit date: | 2018-09-27 | | Release date: | 2019-08-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.721 Å) | | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein.
Febs J., 287, 2020
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4Z6I
 | | Crystal structure of BRD9 bromodomain in complex with a substituted valerolactam quinolone ligand | | Descriptor: | Bromodomain-containing protein 9, tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Newman, J.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-04-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015
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5QQ2
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000693a | | Descriptor: | (2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol, ACETATE ION, Farnesyl diphosphate synthase, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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8BGI
 | | GABA-A receptor a5 homomer - a5V1 - Flumazenil | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid receptor subunit alpha-5, Pregnanolone, ... | | Authors: | Miller, P.S, Malinauskas, T.M, Omari, K.E, Aricescu, A.R. | | Deposit date: | 2022-10-27 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | The molecular basis of drug selectivity for alpha 5 subunit-containing GABA A receptors.
Nat.Struct.Mol.Biol., 30, 2023
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6SLJ
 | | Structure of the RagAB peptide transporter | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ALA-SER-THR-THR-GLY-ALA-ASN-SER-GLN-ARG, ... | | Authors: | Madej, M, Ranson, N.A, White, J.B.R. | | Deposit date: | 2019-08-20 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Nat Microbiol, 5, 2020
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6TID
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7B9H
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ... | | Authors: | Torretta, A, Abbate, S, Parisini, E. | | Deposit date: | 2020-12-14 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors.
Eur.J.Med.Chem., 223, 2021
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