5IE1
 
 | | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | | Descriptor: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | | Deposit date: | 2016-02-24 | | Release date: | 2016-03-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.298 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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8GHB
 | | The structure of h12-LOX in monomeric form | | Descriptor: | FE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX12 | | Authors: | Black, K.A, Mobbs, J.I, Venugopal, H, Thal, D.M, Glukhova, A. | | Deposit date: | 2023-03-09 | | Release date: | 2023-08-09 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Cryo-EM structures of human arachidonate 12S-lipoxygenase bound to endogenous and exogenous inhibitors.
Blood, 142, 2023
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6QWW
 | | HEWL lysozyme, crystallized from CuCl2 solution | | Descriptor: | CHLORIDE ION, COPPER (II) ION, Lysozyme C | | Authors: | Boikova, A.S, Dorovatovskii, P.V, Dyakova, Y.A, Ilina, K.B, Kuranova, I.P, Lazarenko, V.A, Marchenkova, M.A, Pisarevsky, Y.V, Timofeev, V.I, Kovalchuk, M.V. | | Deposit date: | 2019-03-06 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | HEWL lysozyme, crystallized from different chlorides
To Be Published
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6U9R
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6QWY
 | | HEWL lysozyme, crystallized from NaCl solution | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Boikova, A.S, Dorovatovskii, P.V, Dyakova, Y.A, Ilina, K.B, Kuranova, I.P, Lazarenko, V.A, Marchenkova, M.A, Pisarevsky, Y.V, Timofeev, V.I, Kovalchuk, M.V. | | Deposit date: | 2019-03-06 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | HEWL lysozyme, crystallized from different chlorides
To Be Published
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8B7P
 | | Crystal structure of an AA9 LPMO from Aspergillus nidulans, AnLPMOC | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, Endo-beta-1,4-glucanase D | | Authors: | Males, A, Rafael Fanchini Terrasan, C, Davies, G.J, Walton, P.H. | | Deposit date: | 2022-09-30 | | Release date: | 2023-10-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Characterisation of lytic polysaccharide monooxygenases from Aspergillus nidulans
To Be Published
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5IIV
 | | GCN4p pH 1.5 | | Descriptor: | General control protein GCN4 | | Authors: | Brady, M.R, Kaplan, A.R, Alexandrescu, A.T. | | Deposit date: | 2016-03-01 | | Release date: | 2017-03-15 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Nuclear Magnetic Resonance Structures of GCN4p Are Largely Conserved When Ion Pairs Are Disrupted at Acidic pH but Show a Relaxation of the Coiled Coil Superhelix.
Biochemistry, 56, 2017
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6EOX
 | | Crystal structure of MMP12 in complex with carboxylic inhibitor LP165. | | Descriptor: | 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Vera, L, Nuti, E, Rossello, A, Stura, E.A. | | Deposit date: | 2017-10-10 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies.
J. Med. Chem., 61, 2018
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6WXI
 | | Colicin E1 fragment in nanodisc-embedded TolC | | Descriptor: | Outer membrane protein TolC | | Authors: | Kaelber, J.T, Budiardjo, S.J, Firlar, E, Ikujuni, A.P, Slusky, J.S.G. | | Deposit date: | 2020-05-10 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Colicin E1 opens its hinge to plug TolC.
Elife, 11, 2022
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6ZXQ
 | | Adenylosuccinate Synthetase from H. pylori in complex with HDA, GDP, IMO, Mg | | Descriptor: | 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE, Adenylosuccinate synthetase, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Bubic, A, Stefanic, Z. | | Deposit date: | 2020-07-30 | | Release date: | 2021-08-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The pursuit of new alternative ways to eradicate Helicobacter pylori continues: Detailed characterization of interactions in the adenylosuccinate synthetase active site
Int.J.Biol.Macromol., 2023
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6EIY
 | | Crystal structure of KDM5B in complex with KDOPZ000034a. | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ000034a.
to be published
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7P8O
 | | Crystal structure of D-aminoacid transaminase from Haliscomenobacter hydrossis in its intermediate form | | Descriptor: | Aminotransferase class IV, MAGNESIUM ION, SULFATE ION | | Authors: | Matyuta, I.O, Boyko, K.M, Bakunova, A.K, Nikolaeva, A.Y, Rakitina, T.V, Bezsudnova, E.Y, Popov, V.O. | | Deposit date: | 2021-07-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of D-aminoacid transaminase from Haliscomenobacter hydrossis in its apo form
To Be Published
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6QUS
 | | HsCKK (human CAMSAP1) decorated 13pf taxol-GDP microtubule | | Descriptor: | Calmodulin-regulated spectrin-associated protein 1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Atherton, J.M, Luo, Y, Xiang, S, Yang, C, Jiang, K, Stangier, M, Vemu, A, Cook, A, Wang, S, Roll-Mecak, A, Steinmetz, M.O, Akhmanova, A, Baldus, M, Moores, C.A. | | Deposit date: | 2019-02-28 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural determinants of microtubule minus end preference in CAMSAP CKK domains.
Nat Commun, 10, 2019
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6QWM
 | | The Transcriptional Regulator PrfA-A218G mutant from Listeria Monocytogenes in complex with a 30-bp operator PrfA-box motif | | Descriptor: | DNA (30-MER), GLYCEROL, Listeriolysin positive regulatory factor A | | Authors: | Hall, M, Grundstrom, C, Hansen, S, Brannstrom, K, Johansson, J, Sauer-Eriksson, A.E. | | Deposit date: | 2019-03-05 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Novel Growth-Based Selection Strategy Identifies New Constitutively Active Variants of the Major Virulence Regulator PrfA in Listeria monocytogenes.
J.Bacteriol., 202, 2020
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5I8D
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8GMB
 | | Crystal structure of the full-length Bruton's tyrosine kinase (PH-TH domain not visible) | | Descriptor: | 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, Tyrosine-protein kinase BTK | | Authors: | Lin, D.Y, Andreotti, A.H. | | Deposit date: | 2023-03-24 | | Release date: | 2023-08-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Conformational heterogeneity of the BTK PHTH domain drives multiple regulatory states.
Elife, 12, 2024
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6R0N
 | | Histone fold domain of AtNF-YB2/NF-YC3 in I2 | | Descriptor: | GLYCEROL, NF-YB2, NF-YC3 | | Authors: | Chaves-Sanjuan, A, Gnesutta, N, Bernardini, A, Fornara, F, Nardini, M, Mantovani, R. | | Deposit date: | 2019-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural determinants for NF-Y subunit organization and NF-Y/DNA association in plants.
Plant J., 105, 2021
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4XBD
 | | 1.45A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Orthorhombic P Form) | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | | Deposit date: | 2014-12-16 | | Release date: | 2015-03-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.
J.Med.Chem., 58, 2015
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6QY1
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 1500 patterns merged | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6TZM
 | | Crystal Structure of Fungal RNA Kinase | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, tRNA ligase | | Authors: | Shuman, S, Goldgur, Y, Banerjee, A. | | Deposit date: | 2019-08-12 | | Release date: | 2019-11-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.714 Å) | | Cite: | Atomic structures of the RNA end-healing 5'-OH kinase and 2',3'-cyclic phosphodiesterase domains of fungal tRNA ligase: conformational switches in the kinase upon binding of the GTP phosphate donor.
Nucleic Acids Res., 47, 2019
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6U7G
 | | HCoV-229E RBD Class V in complex with human APN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | | Authors: | Tomlinson, A, Li, Z, Rini, J.M. | | Deposit date: | 2019-09-02 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The human coronavirus HCoV-229E S-protein structure and receptor binding.
Elife, 8, 2019
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6QZB
 | | Structure of Mcl-1 in complex with compound 8d | | Descriptor: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-11 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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7NQZ
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1827898537 | | Descriptor: | (3S)-N-benzylpyrrolidin-3-amine, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.319 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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6WPY
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7NQR
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z287256168 | | Descriptor: | (S)-N-(1-cyclopropylethyl)-6-methylpicolinamide, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, AMP PHOSPHORAMIDATE, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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