4ZTH
 
 | | Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery | | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine, BETA-MERCAPTOETHANOL, ... | | Authors: | Grum-Tokars, V.L, Roy, S.M, Watterson, D.M. | | Deposit date: | 2015-05-14 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
J.Med.Chem., 62, 2019
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4ZVS
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4ZUZ
 | | SidC 1-871 | | Descriptor: | SidC | | Authors: | Luo, X, Wasilko, D.J, Liu, Y, Sun, J, Wu, X, Luo, Z.-Q, Mao, Y. | | Deposit date: | 2015-05-18 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structure of the Legionella Virulence Factor, SidC Reveals a Unique PI(4)P-Specific Binding Domain Essential for Its Targeting to the Bacterial Phagosome.
Plos Pathog., 11, 2015
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6E9R
 | | DHF46 filament | | Descriptor: | DHF46 filament | | Authors: | Lynch, E.M, Shen, H, Fallas, J.A, Kollman, J.M, Baker, D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (5.9 Å) | | Cite: | De novo design of self-assembling helical protein filaments.
Science, 362, 2018
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4ZTA
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6EBE
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-06 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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2PTA
 | | PANDINUS TOXIN K-A (PITX-KA) FROM PANDINUS IMPERATOR, NMR, 20 STRUCTURES | | Descriptor: | PANDINUS TOXIN K-ALPHA | | Authors: | Tenenholz, T.C, Rogowski, R.S, Collins, J.H, Blaustein, M.P, Weber, D.J. | | Deposit date: | 1996-11-26 | | Release date: | 1997-12-10 | | Last modified: | 2017-11-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure for Pandinus toxin K-alpha (PiTX-K alpha), a selective blocker of A-type potassium channels.
Biochemistry, 36, 1997
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2PUS
 | | Unprecedented activation mechanism of a non-canonical RNA-dependent RNA polymerase | | Descriptor: | IBDV VP1 RNA-dependant RNA polymerase | | Authors: | Garriga, D, Navarro, A, Querol-Audi, J, Abaitua, F, Rodriguez, J.F, Verdaguer, N. | | Deposit date: | 2007-05-09 | | Release date: | 2007-11-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Activation mechanism of a noncanonical RNA-dependent RNA polymerase.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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5AAY
 | | TBK1 recruitment to cytosol-invading Salmonella induces anti- bacterial autophagy | | Descriptor: | NF-KAPPA-B ESSENTIAL MODULATOR, ZINC ION | | Authors: | Thurston, T.l, Allen, M.D, Ravenhill, B, Karpiyevitch, M, Bloor, S, Kaul, A, Matthews, S, Komander, D, Holden, D, Bycroft, M, Randow, F. | | Deposit date: | 2015-07-31 | | Release date: | 2016-07-13 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Recruitment of Tbk1 to Cytosol-Invading Salmonella Induces Wipi2-Dependent Antibacterial Autophagy.
Embo J., 35, 2016
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5AIF
 | | Discovery and characterization of thermophilic limonene-1,2-epoxide hydrolases from hot spring metagenomic libraries. Tomsk-sample-Native | | Descriptor: | IMIDAZOLE, LIMONENE-1,2-EPOXIDE HYDROLASE | | Authors: | Ferrandi, E, Sayer, C, Isupov, M.N, Annovazzi, C, Marchesi, C, Iacobone, G, Peng, X, Bonch-Osmolovskaya, E, Wohlgemuth, R, Littlechild, J.A, Montia, D. | | Deposit date: | 2015-02-13 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery and Characterization of Thermophilic Limonene-1,2-Epoxide Hydrolases from Hot Spring Metagenomic Libraries
FEBS J., 282, 2015
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6E5T
 | | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiorcin (Abn-CBDO) | | Descriptor: | (1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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6ELM
 | | Crystal structure of the human WNK2 CCT1 domain | | Descriptor: | Serine/threonine-protein kinase WNK2 | | Authors: | Pinkas, D.M, Bufton, J.C, Newman, J.A, Chalk, R, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2017-09-29 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Crystal structure of the human WNK2 CCT1 domain
To Be Published
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5AG8
 | | CRYSTAL STRUCTURE OF A MUTANT (665I6H) OF THE C-TERMINAL DOMAIN OF RGPB | | Descriptor: | GINGIPAIN R2, GLYCEROL, SULFATE ION | | Authors: | de Diego, I, Ksiazek, M, Mizgalska, D, Golik, P, Szmigielski, B, Nowak, M, Nowakowska, Z, Potempa, B, Koneru, L, Nguyen, K.A, Enghild, J, Thogersen, I.B, Dubin, G, Gomis-Ruth, F.X, Potempa, J. | | Deposit date: | 2015-01-29 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Outer-Membrane Export Signal of Porphyromonas Gingivalis Type Ix Secretion System (T9Ss) is a Conserved C-Terminal Beta-Sandwich Domain.
Sci.Rep., 6, 2016
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5AGS
 | | Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct 3-(Aminomethyl)-4-bromo-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP | | Descriptor: | 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE, LEUCYL-TRNA SYNTHETASE, METHIONINE | | Authors: | Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J. | | Deposit date: | 2015-02-03 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
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5ADV
 | | The Periplasmic Binding Protein CeuE of Campylobacter jejuni preferentially binds the iron(III) complex of the Linear Dimer Component of Enterobactin | | Descriptor: | 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID, 2S-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-[(2S)-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-HYDROXY-PROPANOYL]OXY-PROPANOIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Raines, D.J, Moroz, O.V, Turkenburg, J.P, Wilson, K.S, Duhme-Klair, A.K. | | Deposit date: | 2015-08-24 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Bacteria in an Intense Competition for Iron: Key Component of the Campylobacter Jejuni Iron Uptake System Scavenges Enterobactin Hydrolysis Product.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4ZZF
 | | Crystal structure of truncated FlgD (tetragonal form) from the human pathogen Helicobacter pylori | | Descriptor: | Flagellar basal body rod modification protein | | Authors: | Pulic, I, Cendron, L, Salamina, M, Matkovic-Calogovic, D, Zanotti, G. | | Deposit date: | 2015-05-22 | | Release date: | 2016-02-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1673 Å) | | Cite: | Crystal structure of truncated FlgD from the human pathogen Helicobacter pylori.
J.Struct.Biol., 194, 2016
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5A1Q
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5A8G
 | | Crystal structure of the wild-type Staphylococcus aureus N- acetylneurminic acid lyase in complex with fluoropyruvate | | Descriptor: | N-ACETYLNEURAMINATE LYASE | | Authors: | Stockwell, J, Daniels, A.D, Windle, C.L, Harman, T, Woodhall, T, Trinh, C.H, Lebel, T, Pearson, A.R, Mulholland, K, Berry, A, Nelson, A. | | Deposit date: | 2015-07-15 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Evaluation of Fluoropyruvate as Nucleophile in Reactions Catalysed by N-Acetyl Neuraminic Acid Lyase Variants: Scope, Limitations and Stereoselectivity.
Org.Biomol.Chem., 14, 2016
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2ES0
 | | Structure of the regulator of G-protein signaling domain of RGS6 | | Descriptor: | regulator of G-protein signalling 6 | | Authors: | Schoch, G.A, Phillips, C, Turnbull, A, Niesen, F, Johansson, C, Elkins, J.M, Longman, E, Gilealdi, C, Sobott, F, Ball, L, Sundstrom, M, Edwards, A, Arrowsmith, C, von Delft, F, Doyle, D.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-10-25 | | Release date: | 2005-11-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2FJ9
 | | High resolution crystal structure of the unliganded human ACBP | | Descriptor: | Acyl-CoA-binding protein, CHLORIDE ION, LEAD (II) ION, ... | | Authors: | Taskinen, J.P, van Aalten, D.M, Knudsen, J, Wierenga, R.K. | | Deposit date: | 2006-01-02 | | Release date: | 2006-10-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High resolution crystal structures of unliganded and liganded human liver ACBP reveal a new mode of binding for the acyl-CoA ligand.
Proteins, 66, 2006
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6LDL
 | | Crystal structure of CYP116B46-N(20-445) from Tepidiphilus thermophilus in complex with HEME | | Descriptor: | BICINE, Cytochrome P450, GLYCEROL, ... | | Authors: | Zhang, L.L, Xie, Z.Z, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural insight into the electron transfer pathway of a self-sufficient P450 monooxygenase.
Nat Commun, 11, 2020
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5W72
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6LK0
 | | Crystal structure of human wild type TRIP13 | | Descriptor: | Pachytene checkpoint protein 2 homolog | | Authors: | Wang, Y, Huang, J, Li, B, Xue, H, Tricot, G, Hu, L, Xu, Z, Sun, X, Chang, S, Gao, L, Tao, Y, Xu, H, Xie, Y, Xiao, W, Yu, D, Kong, Y, Chen, G, Sun, X, Lian, F, Zhang, N, Wu, X, Mao, Z, Zhan, F, Zhu, W, Shi, J. | | Deposit date: | 2019-12-17 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Small-Molecule Inhibitor Targeting TRIP13 Suppresses Multiple Myeloma Progression.
Cancer Res., 80, 2020
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7RSQ
 | | Cryo-EM structure of KIFBP core | | Descriptor: | KIF-binding protein | | Authors: | Solon, A.L, Tan, Z, Schutt, K.L, Jepsen, L, Haynes, S.E, Nesvizhskii, A.I, Sept, D, Stumpff, J, Ohi, R, Cianfrocco, M.A. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-08 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Kinesin-binding protein remodels the kinesin motor to prevent microtubule binding.
Sci Adv, 7, 2021
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7LV6
 | | The structure of MalL mutant enzyme S536R from Bacillus subtilis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Hamill, C.J, Prentice, E.J, Bahl, C.D, Truebridge, I.S, Arcus, V.L. | | Deposit date: | 2021-02-24 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Urea binding to guide rational design of mutations that influence enzyme dynamics
To Be Published
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