7NWP
 
 | | A carbohydrate binding module family 9 (CBM9) from Caldicellulosiruptor kristjansonii in complex with cellobiose | | Descriptor: | 1,2-ETHANEDIOL, Beta-xylanase, CALCIUM ION, ... | | Authors: | Krska, D, Mazurkewich, S, Navarro Poulsen, J, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2021-03-17 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.163 Å) | | Cite: | Structural and Functional Analysis of a Multimodular Hyperthermostable Xylanase-Glucuronoyl Esterase from Caldicellulosiruptor kristjansonii .
Biochemistry, 60, 2021
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6WMN
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7NQ2
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7NQ3
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-6-((S)-methoxy(phenyl)methyl)-N2-methylpyridine-2,4-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-02-28 | | Release date: | 2021-07-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 64, 2021
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5HTK
 | | Human Heart 6-Phosphofructo-2-Kinase/Fructose-2,6-Bisphosphatase (PFKFB2) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-O-phosphono-beta-D-fructofuranose, ... | | Authors: | Crochet, R.B. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal structure of heart 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB2) and the inhibitory influence of citrate on substrate binding.
Proteins, 85, 2017
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8D4R
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6I15
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 11 | | Descriptor: | 1,2-ETHANEDIOL, 1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{N}-methyl-2-oxidanylidene-pyridine-3-carboxamide, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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7AH9
 | | Substrate-engaged type 3 secretion system needle complex from Salmonella enterica typhimurium - SpaR state 1 | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, LAURYL DIMETHYLAMINE-N-OXIDE, Lipoprotein PrgK, ... | | Authors: | Fahrenkamp, D, Goessweiner-Mohr, N, Miletic, S, Wald, J, Marlovits, T. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-17 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Substrate-engaged type III secretion system structures reveal gating mechanism for unfolded protein translocation
Nat Commun, 12, 2021
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7Q28
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6FY3
 | | Crystal structure of a V2-directed, RV144 vaccine-like antibody from HIV-1 infection, CAP228-3D, bound to a heterologous V2 peptide | | Descriptor: | CAP228-3D Heavy Chain, CAP228-3D Light Chain, CAP45 V2 peptide | | Authors: | Wibmer, C.K, Moore, P.L, Morris, L. | | Deposit date: | 2018-03-10 | | Release date: | 2018-09-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Common helical V1V2 conformations of HIV-1 Envelope expose the alpha 4 beta 7 binding site on intact virions.
Nat Commun, 9, 2018
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7Q24
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7Q27
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7Q29
 | | Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD013 | | Descriptor: | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cozier, G.E, Acharya, K.R. | | Deposit date: | 2021-10-23 | | Release date: | 2022-02-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
J.Med.Chem., 65, 2022
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7Q26
 | | Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013 | | Descriptor: | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cozier, G.E, Acharya, K.R. | | Deposit date: | 2021-10-23 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
J.Med.Chem., 65, 2022
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7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7Q25
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7LOC
 | | T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene | | Descriptor: | 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8FJC
 | | Structure of the catalytic domain of Streptococcus mutans GtfB complexed to acarbose in tetragonal space group P4322 | | Descriptor: | 1,2-ETHANEDIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, CALCIUM ION, ... | | Authors: | Schormann, N, Deivanayagam, C. | | Deposit date: | 2022-12-19 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The catalytic domains of Streptococcus mutans glucosyltransferases: a structural analysis.
Acta Crystallogr.,Sect.F, 79, 2023
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6BTG
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6GCK
 | | Trypanosoma brucei PTR1 in complex with inhibitor 1e (F206) | | Descriptor: | 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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5O91
 | | Crystal structure of human Mps1 (TTK) C604W mutant in complex with Cpd-5 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase TTK, ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide | | Authors: | Hiruma, Y, Joosten, R.P, Perrakis, A. | | Deposit date: | 2017-06-15 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Understanding inhibitor resistance in Mps1 kinase through novel biophysical assays and structures.
J. Biol. Chem., 292, 2017
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4M95
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6RNA
 | | RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol | | Descriptor: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Convery, M.A, Haile, P.A. | | Deposit date: | 2019-05-08 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
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7B9I
 | | Notum Fragment 297 | | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2020-12-14 | | Release date: | 2022-01-12 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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5NYO
 | | Crystal structure of an atypical poplar thioredoxin-like2.1 variant in dimeric form | | Descriptor: | SULFATE ION, Thioredoxin-like protein 2.1 | | Authors: | Chibani, K, Saul, F.A, Haouz, A, Rouhier, N. | | Deposit date: | 2017-05-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural snapshots along the reaction mechanism of the atypical poplar thioredoxin-like2.1.
FEBS Lett., 592, 2018
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