2MQF
 
 | | NMR structure of spider toxin-TRTX-Hhn2b | | Descriptor: | Mu-theraphotoxin-Hhn2b | | Authors: | Klint, J.K, Chin, Y.K.Y, Mobli, M. | | Deposit date: | 2014-06-19 | | Release date: | 2015-07-15 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Rational Engineering Defines a Molecular Switch That Is Essential for Activity of Spider-Venom Peptides against the Analgesics Target NaV1.7
Mol.Pharmacol., 88, 2015
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2MTU
 | | Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-trans dicarba RgIA | | Descriptor: | Dicarba Analogues of alpha-Conotoxin RgIA | | Authors: | Chhabra, S, Robinson, S.D, Norton, R.S. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets.
J.Med.Chem., 57, 2014
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4YO9
 | | HKU4 3CLpro unbound structure | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3C-like proteinase, ACETATE ION, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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5CHM
 | | CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with ceftazidime BATSI (LP06) | | Descriptor: | ACETATE ION, Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, ... | | Authors: | Malashkevich, V.N, Toro, R, Lefurgy, S, Almo, S.C. | | Deposit date: | 2015-07-10 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of FOX-4 Cephamycinase in Complex with Transition-State Analog Inhibitors.
Biomolecules, 10, 2020
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2MPU
 | | Structural and Functional analysis of the Hordeum vulgare L. HvGR-RBP1 protein, a glycine-rich RNA binding protein implicated in the regulation of barley leaf senescence and environmental adaptation | | Descriptor: | RBP1 | | Authors: | Mason, K.E, Tripet, B.P, Eilers, B.J, Powell, P, Fischer, A.M, Copie, V. | | Deposit date: | 2014-06-02 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural and Biochemical Analysis of the Hordeum vulgare L. HvGR-RBP1 Protein, a Glycine-Rich RNA-Binding Protein Involved in the Regulation of Barley Plant Development and Stress Response.
Biochemistry, 53, 2014
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | Deposit date: | 2015-07-16 | | Release date: | 2015-09-30 | | Last modified: | 2015-11-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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5CLS
 | | Structure of human methionine aminopeptidase-2 complexed with spiroepoxytriazole inhibitor (+)-31a | | Descriptor: | (4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Janowski, R, Miller, A.K, Niessing, D. | | Deposit date: | 2015-07-16 | | Release date: | 2016-01-13 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity.
Acs Chem.Biol., 11, 2016
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2N2R
 | | NMR solution structure of RsAFP2 | | Descriptor: | Defensin-like protein 2 | | Authors: | Harvey, P.J, Craik, D.J, Vriens, K. | | Deposit date: | 2015-05-12 | | Release date: | 2016-05-25 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The radish defensins RsAFP1 and RsAFP2 act synergistically with caspofungin against Candida albicans biofilms.
Peptides, 75, 2016
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4YNB
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2015-03-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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4YOJ
 | | HKU4 3CLpro bound to non-covalent inhibitor 2A | | Descriptor: | 3C-like proteinase, ACETATE ION, FORMIC ACID, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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2MXM
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3WPM
 | | Crystal structure of the anaerobic DesB-gallate complex by co-crystallization | | Descriptor: | 3,4,5-trihydroxybenzoic acid, FE (III) ION, Gallate dioxygenase | | Authors: | Sugimoto, K, Senda, M, Kasai, D, Fukuda, M, Masai, E, Senda, T. | | Deposit date: | 2014-01-14 | | Release date: | 2014-04-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular Mechanism of Strict Substrate Specificity of an Extradiol Dioxygenase, DesB, Derived from Sphingobium sp. SYK-6
Plos One, 9, 2014
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5BZZ
 | | Crystal structure of human phosphatase PTEN in its reduced state | | Descriptor: | L(+)-TARTARIC ACID, Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN | | Authors: | Lee, C.-U, Bier, D, Hennig, S, Grossmann, T.N. | | Deposit date: | 2015-06-11 | | Release date: | 2015-10-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Redox Modulation of PTEN Phosphatase Activity by Hydrogen Peroxide and Bisperoxidovanadium Complexes.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4YRP
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5C1S
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4YUZ
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine | | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2015-03-19 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Acta Crystallogr.,Sect.D, 71, 2015
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5CEN
 | | Crystal structure of DLK (kinase domain) | | Descriptor: | Mitogen-activated protein kinase kinase kinase 12 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-07 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
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4YUV
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5CG1
 | | Crystal structure of E. coli FabI bound to the carbamoylated benzodiazaborine inhibitor 14b. | | Descriptor: | 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Jordan, C.A, Vey, J.L. | | Deposit date: | 2015-07-09 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic insights into the structure-activity relationships of diazaborine enoyl-ACP reductase inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
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2MTT
 | | Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-cis dicarba RgIA | | Descriptor: | Dicarba Analogues of alpha-Conotoxin RgIA | | Authors: | Chhabra, S, Robinson, S.D, Norton, R.S. | | Deposit date: | 2014-08-31 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets.
J.Med.Chem., 57, 2014
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2N2Q
 | | NMR solution structure of HsAFP1 | | Descriptor: | Defensin-like protein 1 | | Authors: | Harvey, P.J, Craik, D.J, Vriens, K. | | Deposit date: | 2015-05-11 | | Release date: | 2015-07-22 | | Last modified: | 2015-08-19 | | Method: | SOLUTION NMR | | Cite: | Synergistic Activity of the Plant Defensin HsAFP1 and Caspofungin against Candida albicans Biofilms and Planktonic Cultures.
Plos One, 10, 2015
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5CMZ
 | | Artificial HIV fusion inhibitor AP3 fused to the C-terminus of gp41 NHR | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Artificial HIV entry inhibitor AP3, ... | | Authors: | Zhu, Y, Ye, S, Zhang, R. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-16 | | Method: | X-RAY DIFFRACTION (2.574 Å) | | Cite: | Improved Pharmacological and Structural Properties of HIV Fusion Inhibitor AP3 over Enfuvirtide: Highlighting Advantages of Artificial Peptide Strategy.
Sci Rep, 5, 2015
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5C3T
 | | PD-1 binding domain from human PD-L1 | | Descriptor: | Programmed cell death 1 ligand 1 | | Authors: | Zak, K.M, Dubin, G, Holak, T.A. | | Deposit date: | 2015-06-17 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the Complex of Human Programmed Death 1, PD-1, and Its Ligand PD-L1.
Structure, 23, 2015
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5C4S
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4YRO
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