7AUB
 
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15) | | Descriptor: | 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.907 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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5O6Y
 | | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide, ... | | Authors: | Fadouloglou, V.E, Kotsifaki, D, Kokkinidis, M. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
To Be Published
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5O4A
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ... | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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7AUH
 | | Structure of P. aeruginosa PBP3 in complex with vaborbactam | | Descriptor: | GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, Vaborbactam | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-03 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.012 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU1
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12) | | Descriptor: | 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AW8
 | | Alpha-actinin in Rhodamnia argentea | | Descriptor: | ACETIC ACID, Alpha actinin, actin binding domain, ... | | Authors: | Persson, K, Backman, L. | | Deposit date: | 2020-11-06 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and functional characterization of a plant alpha-actinin.
Febs Open Bio, 11, 2021
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5O8T
 | | Crystal structure of wild type Aplysia californica AChBP in complex with strychnine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, STRYCHNINE, ... | | Authors: | Dawson, A, Hunter, W.N, de Souza, J.O, Trumper, P. | | Deposit date: | 2017-06-14 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein.
Iucrj, 6, 2019
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5O9S
 | | HsNMT1 in complex with CoA and Myristoylated-GKSNSKLK octapeptide | | Descriptor: | CHLORIDE ION, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Dian, C, Meinnel, T, Giglione, C. | | Deposit date: | 2017-06-20 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and genomic decoding of human and plant myristoylomes reveals a definitive recognition pattern.
Nat. Chem. Biol., 14, 2018
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5O71
 | | Crystal structure of human USP25 | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 25 | | Authors: | Reverter, D, Liu, B. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.283 Å) | | Cite: | A quaternary tetramer assembly inhibits the deubiquitinating activity of USP25.
Nat Commun, 9, 2018
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5OAD
 | | Crystal structure of mutant AChBP in complex with HEPES (T53F, Q74R, Y110A, I135S, G162E) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Dawson, A, Hunter, W.N, de Souza, J.O, Trumper, P. | | Deposit date: | 2017-06-21 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein.
Iucrj, 6, 2019
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5MYP
 | | Structure of apo-TbALDH3 | | Descriptor: | Aldehyde dehydrogenase, GLYCEROL | | Authors: | Zoltner, M, Zhang, N, Horn, D, Field, M.C. | | Deposit date: | 2017-01-27 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Activation of an anti-trypanosomal benzoxaborole requires both host and parasite factors
To Be Published
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5MZ7
 | | Crystal Structure of the third PDZ domain from the synaptic protein PSD-95 with incorporated Azidohomoalanine | | Descriptor: | Disks large homolog 4 | | Authors: | Kudlinzki, D, Lehner, F, Witt, K, Linhard, V.L, Silvers, R, Schwalbe, H. | | Deposit date: | 2017-01-31 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Impact of Azidohomoalanine Incorporation on Protein Structure and Ligand Binding.
Chembiochem, 18, 2017
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7BMC
 | | Crystal structure of 14-3-3 sigma in complex with CIP2ApS904 peptide and stabilizing Fusicoccin A | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, FUSICOCCIN, ... | | Authors: | Centorrino, F, Andlovic, B, Ottmann, C. | | Deposit date: | 2021-01-19 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fusicoccin-A Targets Cancerous Inhibitor of Protein Phosphatase 2A by Stabilizing a C-Terminal Interaction with 14-3-3.
Acs Chem.Biol., 17, 2022
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5MZH
 | | Crystal structure of ODA16 from Chlamydomonas reinhardtii | | Descriptor: | Dynein assembly factor with WDR repeat domains 1, SULFATE ION | | Authors: | Lorentzen, E, Taschner, M, Basquin, J, Mourao, A. | | Deposit date: | 2017-01-31 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.398 Å) | | Cite: | Structural basis of outer dynein arm intraflagellar transport by the transport adaptor protein ODA16 and the intraflagellar transport protein IFT46.
J. Biol. Chem., 292, 2017
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6TXC
 | | Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dCMPNPP and Mg | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-01-14 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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7BNU
 | | VDR complex with BXL-62 | | Descriptor: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2021-01-22 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants.
Int J Mol Sci, 23, 2022
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5MZP
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with caffeine at 2.1A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CAFFEINE, ... | | Authors: | Cheng, K.Y.R, Segala, E, Robertson, N, Deflorian, F, Dore, A.S, Errey, J.C, Fiez-Vandal, C, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2017-02-01 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity.
Structure, 25, 2017
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7BIZ
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6TV2
 | | Heme d1 biosynthesis associated Protein NirF | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, Protein NirF, ... | | Authors: | Kluenemann, T, Layer, G, Blankenfeldt, W. | | Deposit date: | 2020-01-08 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.561 Å) | | Cite: | Crystal structure of NirF: insights into its role in heme d 1 biosynthesis.
Febs J., 288, 2021
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5NDD
 | | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution | | Descriptor: | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ... | | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | | Deposit date: | 2017-03-08 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
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7BLD
 | | BAZ2A bromodomain in complex with compound UZH23 | | Descriptor: | 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical probes in the BAZ2A bromodomain
to be published
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5MZX
 | | Crystal structure of the decarboxylase AibA/AibB in complex with 4'-diphospho pantetheine | | Descriptor: | 4'-diphospho pantetheine, ACETATE ION, GLYCEROL, ... | | Authors: | Bock, T, Luxenburger, E, Hoffmann, J, Schuetza, V, Feiler, C, Mueller, R, Blankenfeldt, W. | | Deposit date: | 2017-02-02 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | AibA/AibB Induces an Intramolecular Decarboxylation in Isovalerate Biosynthesis by Myxococcus xanthus.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7BLL
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5N0B
 | | Crystal structure of the tetanus neurotoxin in complex with GD1a | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-[N-acetyl-alpha-neuraminic acid-(2-3)]beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, Tetanus toxin, ... | | Authors: | Masuyer, G, Conrad, J, Stenmark, P. | | Deposit date: | 2017-02-02 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structure of the tetanus toxin reveals pH-mediated domain dynamics.
EMBO Rep., 18, 2017
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5N1A
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