4WGK
 
 | | Crystal structure of human neutral ceramidase with Zn-bound phosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Airola, M.V, Pulkoski-Gross, M.J, Obeid, L.M, Hannun, Y.A. | | Deposit date: | 2014-09-18 | | Release date: | 2015-07-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.582 Å) | | Cite: | Structural Basis for Ceramide Recognition and Hydrolysis by Human Neutral Ceramidase.
Structure, 23, 2015
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6PZ4
 | | co-crystal structure of BACE with inhibitor AM-6494 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Huang, X. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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9C7M
 | | Crystal structure of pentalenene synthase variant F76A complexed with 12,13-difluorofarnesyl diphosphate | | Descriptor: | (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate, MAGNESIUM ION, Pentalenene synthase | | Authors: | Prem Kumar, R, Ellenburg, W.H, Oprian, D.D. | | Deposit date: | 2024-06-10 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction.
Biochemistry, 63, 2024
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7ZHO
 | | Crystal structure of TTBK1 in complex with compound 3 (7-001) | | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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5WRI
 | | Crystal structure of human tyrosylprotein sulfotransferase-1 complexed with PAP and C4 peptide | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, ASP-PHE-GLU-ASP-TYR-GLU-PHE-ASP, GLYCEROL, ... | | Authors: | Tanaka, S, Nishiyori, T, Kojo, H, Otsubo, R, Kakuta, Y. | | Deposit date: | 2016-12-02 | | Release date: | 2017-09-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1.
Sci Rep, 7, 2017
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7TM7
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6Y9X
 | | Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,7) | | Descriptor: | Gag-Pol polyprotein, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | | Deposit date: | 2020-03-10 | | Release date: | 2020-08-19 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Intrinsic curvature of the HIV-1 CA hexamer underlies capsid topology and interaction with cyclophilin A.
Nat.Struct.Mol.Biol., 27, 2020
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5MQY
 | | CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, Cathepsin L1 | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-12-21 | | Release date: | 2017-03-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.
J. Med. Chem., 60, 2017
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8TFX
 | | tRNA 2'-phosphotransferase (Tpt1) from Pyrococcus horikoshii in complex with 2',5'-ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-2'-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Jacewicz, A, Dantuluri, S, Shuman, S. | | Deposit date: | 2023-07-12 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for Tpt1-catalyzed 2'-PO 4 transfer from RNA and NADP(H) to NAD.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5MN9
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9IOW
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5MRB
 | | Crystal structure of human Mps1 (TTK) in complex with Cpd-5 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dual specificity protein kinase TTK, ... | | Authors: | Hiruma, Y, Joosten, R.P, Perrakis, A. | | Deposit date: | 2016-12-22 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Understanding inhibitor resistance in Mps1 kinase through novel biophysical assays and structures.
J. Biol. Chem., 292, 2017
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8T99
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with Scyllo-L-1,4-[PP]2-(2,3)IP2, Mg, and Fluoride ion | | Descriptor: | (1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)], CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | Authors: | Zong, G, Wang, H, Shears, S.B. | | Deposit date: | 2023-06-23 | | Release date: | 2023-11-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus.
Embo J., 43, 2024
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6W15
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7ADI
 | | KirBac3.1 W46R: role of a highly conserved tryptophan at the membrane-water interface of Kir channel | | Descriptor: | Inward rectifier potassium channel Kirbac3.1, MAGNESIUM ION, POTASSIUM ION | | Authors: | Venien-Bryan, C, Fagnen, C, De Zorzi, R, Bannwarth, L, Oubella, I, Haouz, A. | | Deposit date: | 2020-09-15 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Integrative Study of the Structural and Dynamical Properties of a KirBac3.1 Mutant: Functional Implication of a Highly Conserved Tryptophan in the Transmembrane Domain.
Int J Mol Sci, 23, 2021
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6YNY
 | | Cryo-EM structure of Tetrahymena thermophila mitochondrial ATP synthase - F1Fo composite dimer model | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kock Flygaard, R, Muhleip, A, Amunts, A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-09-30 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Type III ATP synthase is a symmetry-deviated dimer that induces membrane curvature through tetramerization.
Nat Commun, 11, 2020
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6Y9Z
 | | Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,9) | | Descriptor: | Gag-Pol polyprotein, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | | Deposit date: | 2020-03-10 | | Release date: | 2020-08-19 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Intrinsic curvature of the HIV-1 CA hexamer underlies capsid topology and interaction with cyclophilin A.
Nat.Struct.Mol.Biol., 27, 2020
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4WTJ
 | | CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-AUCC, RNA PRIMER 5'-PGG, MN2+, AND ADP | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Edwards, T.E, Appleby, T.C. | | Deposit date: | 2014-10-30 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase.
Science, 347, 2015
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5MX9
 | | High resolution crystal structure of the MCR-2 catalytic domain | | Descriptor: | GLYCEROL, Phosphatidylethanolamine transferase Mcr-2, ZINC ION | | Authors: | Hinchliffe, P, Coates, K, Walsh, T.R, Spencer, J. | | Deposit date: | 2017-01-22 | | Release date: | 2017-08-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | 1.12 angstrom resolution crystal structure of the catalytic domain of the plasmid-mediated colistin resistance determinant MCR-2.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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6YJQ
 | | Crystal structure of unliganded MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A,Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A, ... | | Authors: | Wu, L, Darby, J.F, Gilio, A.K, Davies, G.J. | | Deposit date: | 2020-04-04 | | Release date: | 2020-08-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V
Acs Catalysis, 2020
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6VKC
 | | Crystal Structure of Inhibitor JNJ-36811054 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one, CHLORIDE ION, D(-)-TARTARIC ACID, ... | | Authors: | McLellan, J.S. | | Deposit date: | 2020-01-20 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
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8TJL
 | | EGFR kinase in complex with pyrazolopyrimidine covalent inhibitor | | Descriptor: | 1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one, Epidermal growth factor receptor | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2023-07-22 | | Release date: | 2024-02-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | ZNL0325, a Pyrazolopyrimidine-Based Covalent Probe, Demonstrates an Alternative Binding Mode for Kinases.
J.Med.Chem., 67, 2024
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6Y9W
 | | Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,8) | | Descriptor: | Gag-Pol polyprotein, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | | Deposit date: | 2020-03-10 | | Release date: | 2020-08-19 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Intrinsic curvature of the HIV-1 CA hexamer underlies capsid topology and interaction with cyclophilin A.
Nat.Struct.Mol.Biol., 27, 2020
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5K76
 | | IRAK4 in complex with Compound 28 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-25 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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6NBX
 | | T.elongatus NDH (data-set 2) | | Descriptor: | IRON/SULFUR CLUSTER, NAD(P)H-quinone oxidoreductase chain 4 1, NAD(P)H-quinone oxidoreductase subunit 1, ... | | Authors: | Laughlin, T.G, Bayne, A, Trempe, J.-F, Savage, D.F, Davies, K.M. | | Deposit date: | 2018-12-10 | | Release date: | 2019-02-27 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of the complex I-like molecule NDH of oxygenic photosynthesis.
Nature, 566, 2019
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