5LVM
 
 | | Human PDK1 Kinase Domain in Complex with Adenine Bound to the ATP-Binding Site | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, ADENINE, DITHIANE DIOL | | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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4YHE
 | | NATIVE BACTEROIDETES-AFFILIATED GH5 CELLULASE LINKED WITH A POLYSACCHARIDE UTILIZATION LOCUS | | Descriptor: | GH5 | | Authors: | Naas, A.E, MacKenzie, A.K, Dalhus, B, Eijsink, V.G.H, Pope, P.B. | | Deposit date: | 2015-02-27 | | Release date: | 2015-05-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Features of a Bacteroidetes-Affiliated Cellulase Linked with a Polysaccharide Utilization Locus.
Sci Rep, 5, 2015
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8I2Z
 | | Cryo-EM structure of the zeaxanthin-bound kin4B8 | | Descriptor: | RETINAL, Xanthorhodopsin, Zeaxanthin | | Authors: | Murakoshi, S, Chazan, A, Shihoya, W, Beja, O, Nureki, O. | | Deposit date: | 2023-01-15 | | Release date: | 2023-03-29 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (2 Å) | | Cite: | Phototrophy by antenna-containing rhodopsin pumps in aquatic environments.
Nature, 615, 2023
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5I3X
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5ZEU
 | | M. smegmatis P/P state 30S ribosomal subunit | | Descriptor: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Mishra, S, Ahmed, T, Tyagi, A, Shi, J, Bhushan, S. | | Deposit date: | 2018-02-28 | | Release date: | 2018-09-26 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structures of Mycobacterium smegmatis 70S ribosomes in complex with HPF, tmRNA, and P-tRNA.
Sci Rep, 8, 2018
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5LZ8
 | | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | | Descriptor: | 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | | Authors: | Woolford, A, Day, P. | | Deposit date: | 2016-09-29 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
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5I50
 | | Structure of OmoMYC bound to double-stranded DNA | | Descriptor: | DNA (5'-D(P*CP*AP*CP*CP*CP*GP*GP*TP*CP*AP*CP*GP*TP*GP*GP*CP*CP*TP*AP*CP*AP*C)-3'), DNA (5'-D(P*GP*TP*GP*TP*AP*GP*GP*CP*CP*AP*CP*GP*TP*GP*AP*CP*CP*GP*GP*GP*TP*G)-3'), Myc proto-oncogene protein | | Authors: | Koelmel, W, Jung, L.A, Kuper, J, Eilers, M, Kisker, C. | | Deposit date: | 2016-02-13 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | OmoMYC blunts promoter invasion by oncogenic MYC to inhibit gene expression characteristic of MYC-dependent tumors.
Oncogene, 36, 2017
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6GNH
 | | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand | | Descriptor: | Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate | | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2018-05-30 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
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5M29
 | | Structure of cobinamide-bound BtuF, the periplasmic vitamin B12 binding protein in E.coli | | Descriptor: | COB(II)INAMIDE, CYANIDE ION, GLYCEROL, ... | | Authors: | Mireku, S.A, Ruetz, M, Zhou, T, Korkhov, V.M, Kraeutler, B, Locher, K.P. | | Deposit date: | 2016-10-12 | | Release date: | 2017-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Conformational Change of a Tryptophan Residue in BtuF Facilitates Binding and Transport of Cobinamide by the Vitamin B12 Transporter BtuCD-F.
Sci Rep, 7, 2017
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6VUE
 | | wild-type choline TMA lyase in complex with 1-methyl-1,2,3,6-tetrahydropyridin-3-ol | | Descriptor: | (3S)-1-methyl-1,2,3,6-tetrahydropyridin-3-ol, Choline trimethylamine-lyase, SODIUM ION | | Authors: | Ortega, M.A, Drennan, C.L. | | Deposit date: | 2020-02-15 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of a Cyclic Choline Analog That Inhibits Anaerobic Choline Metabolism by Human Gut Bacteria.
Acs Med.Chem.Lett., 11, 2020
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6SME
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7OVA
 | | Crystal structure of an AA9 LPMO | | Descriptor: | (2S)-2-hydroxybutanedioic acid, COPPER (II) ION, Endoglucanase, ... | | Authors: | Males, A, Correa, T.L.R, Murakami, M.T, Walton, P.H, Davies, G.J. | | Deposit date: | 2021-06-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of an AA9 LPMO
To Be Published
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8I5I
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5I0I
 | | Crystal structure of myosin X motor domain with 2IQ motifs in pre-powerstroke state | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, Calmodulin, ... | | Authors: | Isabet, T, Sweeney, H.L, Houdusse, A. | | Deposit date: | 2016-02-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | The myosin X motor is optimized for movement on actin bundles.
Nat Commun, 7, 2016
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7ZTH
 | | Cryo-EM structure of holo-PdxR from Bacillus clausii bound to its target DNA in the open conformation | | Descriptor: | DNA (48-MER), PLP-dependent aminotransferase family protein | | Authors: | Freda, I, Montemiglio, L.C, Tramonti, A, Contestabile, R, Vallone, B, Exertier, C, Savino, C, Chaves Sanjuan, A, Bolognesi, M. | | Deposit date: | 2022-05-10 | | Release date: | 2023-07-05 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural insights into the DNA recognition mechanism by the bacterial transcription factor PdxR.
Nucleic Acids Res., 51, 2023
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6SX2
 | | dsRNA recognition by R38AK41A mutant of H7N1 NS1 RNA Binding Domain | | Descriptor: | 1,2-ETHANEDIOL, Non-structural protein 1, RNA (5'-R(*GP*GP*UP*AP*AP*CP*UP*GP*UP*UP*AP*CP*AP*GP*UP*UP*AP*CP*C)-3') | | Authors: | Coste, F, Wacquiez, A, Marc, D, Castaing, B. | | Deposit date: | 2019-09-24 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Sequence Determinants Governing the Interactions of RNAs with Influenza A Virus Non-Structural Protein NS1.
Viruses, 12, 2020
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6GTU
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | | Authors: | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | | Deposit date: | 2018-06-19 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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5MM9
 | | VIM-2_2b. Metallo-beta-Lactamase Inhibitors by Bioisosteric Replacement: Preparation, Activity and Binding | | Descriptor: | (2~{R})-2-diethoxyphosphoryl-5-phenyl-pentane-1-thiol, MAGNESIUM ION, Metallo-beta-lactamase VIM-17, ... | | Authors: | Skagseth, S, Akhter, S, Paulsen, M.H, Samuelsen, O, Muhammad, Z, Leiros, H.-K.S, Bayer, A. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Metallo-beta-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.
Eur J Med Chem, 135, 2017
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5I8M
 | | Bicyclic antimibrocial peptides | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, DLS-LYS-CYS-LYS-LEU-CYS-LEU-LYS-NH2, ... | | Authors: | Di Bonaventura, I, Jin, X, Visini, R, Michaud, G, Robadey, M, Koehler, T, van Delden, C, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2016-02-19 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms.
Chem Sci, 8, 2017
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7TAO
 | | Cryo-EM structure of bafilomycin A1 bound to yeast VO V-ATPase | | Descriptor: | (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose, V-type proton ATPase subunit a, vacuolar isoform, ... | | Authors: | Keon, K.A, Rubinstein, J.L, Benlekbir, S, Kirsch, S.H, Muller, R. | | Deposit date: | 2021-12-21 | | Release date: | 2022-02-23 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM of the Yeast V O Complex Reveals Distinct Binding Sites for Macrolide V-ATPase Inhibitors.
Acs Chem.Biol., 17, 2022
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7BAD
 | | Crystal structure of PAFB in complex with p-sulfonato-calix[8]arene and zinc | | Descriptor: | Antifungal protein, PHOSPHATE ION, ZINC ION, ... | | Authors: | Guagnini, F, Huber, A, Alex, J.M, Marx, F, Crowley, P.B. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Porous assembly of an antifungal protein mediated by zinc and sulfonato-calix[8]arene.
J.Struct.Biol., 213, 2021
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8A9O
 | | Structure of the polyamine acetyltransferase DpA | | Descriptor: | ACETYL COENZYME *A, BROMIDE ION, COENZYME A, ... | | Authors: | Garcia-Pino, A, Jurenas, D. | | Deposit date: | 2022-06-28 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | A polyamine acetyltransferase regulates the motility and biofilm formation of Acinetobacter baumannii.
Nat Commun, 14, 2023
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6W8Q
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid, Nonstructural polyprotein | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-21 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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4X6R
 | | An Isoform-specific Myristylation Switch Targets RIIb PKA Holoenzymes to Membranes | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Zhang, P, Ye, F, Bastidas, A.C, Kornev, A.P, Ginsberg, M.H, Wu, J, Taylor, S.S. | | Deposit date: | 2014-12-09 | | Release date: | 2015-07-22 | | Last modified: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An Isoform-Specific Myristylation Switch Targets Type II PKA Holoenzymes to Membranes.
Structure, 23, 2015
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4X7D
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