6P5W
 
 | | Structure of DCN1 bound to 3-methyl-N-((4S,5S)-3-methyl-6-oxo-1-phenyl-4-(p-tolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide | | Descriptor: | 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide, Lysozyme,DCN1-like protein 1 chimera | | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | | Deposit date: | 2019-05-31 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.
J.Med.Chem., 62, 2019
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5U5H
 | | Crystal structure of EED in complex with 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | | Descriptor: | (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Polycomb protein EED | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-06 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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6YNQ
 | | Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. | | Descriptor: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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3I7V
 | | Crystal structure of AP4A hydrolase complexed with AP4A (ATP) (aq_158) from Aquifex aeolicus Vf5 | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, AP4A hydrolase, ... | | Authors: | Jeyakanthan, J, Kanaujia, S.P, Nakagawa, N, Sekar, K, Kuramitsu, S, Shinkai, A, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2009-07-09 | | Release date: | 2009-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Free and ATP-bound structures of Ap(4)A hydrolase from Aquifex aeolicus V5
Acta Crystallogr.,Sect.D, 66, 2010
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6SBQ
 | | The crystal structure of PfA-M1 in complex with 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one | | Descriptor: | DI(HYDROXYETHYL)ETHER, M1-family alanyl aminopeptidase, MALONATE ION, ... | | Authors: | Salomon, E, Schmitt, M, Mouray, E, McEwen, A.G, Torchy, M, Poussin-Courmontagne, P, Alavi, S, Tarnus, C, Cavarelli, J, Florent, I, Albrecht, S. | | Deposit date: | 2019-07-22 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.
Bioorg.Chem., 98, 2020
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7NH6
 | | Crystal structure of human carbonic anhydrase II with 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide | | Descriptor: | 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2021-02-10 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors.
J.Med.Chem., 64, 2021
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8UFU
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine | | Descriptor: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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8UFS
 | | Structure of human endothelial nitric oxide synthase E361Q mutant heme domain obtain after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CALCIUM ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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8UFP
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, GLYCEROL, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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4I5V
 | | Crystal structure of yeast Ap4A phosphorylase Apa2 in complex with Ap4A | | Descriptor: | 5',5'''-P-1,P-4-tetraphosphate phosphorylase 2, BIS(ADENOSINE)-5'-TETRAPHOSPHATE | | Authors: | Jiang, Y.L, Hou, W.T, Chen, Y, Zhou, C.Z. | | Deposit date: | 2012-11-29 | | Release date: | 2013-05-08 | | Last modified: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (2.696 Å) | | Cite: | Structures of yeast Apa2 reveal catalytic insights into a canonical AP4A phosphorylase of the histidine triad superfamily
J.Mol.Biol., 425, 2013
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8UFQ
 | | Structure of human neuronal nitric oxide synthase R354A/G357D/E597Q mutant heme domain obtained after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, Nitric oxide synthase 1, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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6P5V
 | | Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Lysozyme,DCN1-like protein 1 fusion, N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide | | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | | Deposit date: | 2019-05-31 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.
J.Med.Chem., 62, 2019
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7PUP
 | | INOSITOL 1,3,4-TRISPHOSPHATE 5/6-KINASE 4 from Arabidopsis thaliana (AtITPK4) in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol 1,3,4-trisphosphate 5/6-kinase 4 | | Authors: | Whitfield, H, He, S, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2021-09-30 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Diversification in the inositol tris/tetrakisphosphate kinase (ITPK) family: crystal structure and enzymology of the outlier AtITPK4.
Biochem.J., 480, 2023
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7Q64
 | | Cryo-em structure of the Nup98 fibril polymorph 1 | | Descriptor: | Nuclear pore complex protein Nup98 | | Authors: | Ibanez de Opakua, A, Geraets, J.A, Frieg, B, Dienemann, C, Savastano, A, Rankovic, M, Cima-Omori, M.-S, Schroeder, G.F, Zweckstetter, M. | | Deposit date: | 2021-11-05 | | Release date: | 2022-10-12 | | Last modified: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Molecular interactions of FG nucleoporin repeats at high resolution.
Nat.Chem., 14, 2022
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7Q65
 | | Cryo-em structure of the Nup98 fibril polymorph 2 | | Descriptor: | Nuclear pore complex protein Nup98 | | Authors: | Ibanez de Opakua, A, Geraets, J.A, Frieg, B, Dienemann, C, Savastano, A, Rankovic, M, Cima-Omori, M.-S, Schroeder, G.F, Zweckstetter, M. | | Deposit date: | 2021-11-05 | | Release date: | 2022-10-12 | | Last modified: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Molecular interactions of FG nucleoporin repeats at high resolution.
Nat.Chem., 14, 2022
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6ZOQ
 | | Oestrogen receptor ligand binding domain in complex with compound 16 | | Descriptor: | Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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7Q67
 | | Cryo-em structure of the Nup98 fibril polymorph 4 | | Descriptor: | Nuclear pore complex protein Nup98 | | Authors: | Ibanez de Opakua, A, Geraets, J.A, Frieg, B, Dienemann, C, Savastano, A, Rankovic, M, Cima-Omori, M.-S, Schroeder, G.F, Zweckstetter, M. | | Deposit date: | 2021-11-05 | | Release date: | 2022-10-12 | | Last modified: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (3.37 Å) | | Cite: | Molecular interactions of FG nucleoporin repeats at high resolution.
Nat.Chem., 14, 2022
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7Q66
 | | Cryo-em structure of the Nup98 fibril polymorph 3 | | Descriptor: | Nuclear pore complex protein Nup98 | | Authors: | Ibanez de Opakua, A, Geraets, J.A, Frieg, B, Dienemann, C, Savastano, A, Rankovic, M, Cima-Omori, M.-S, Schroeder, G.F, Zweckstetter, M. | | Deposit date: | 2021-11-05 | | Release date: | 2022-10-12 | | Last modified: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Molecular interactions of FG nucleoporin repeats at high resolution.
Nat.Chem., 14, 2022
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6ZM5
 | | Human mitochondrial ribosome in complex with OXA1L, mRNA, A/A tRNA, P/P tRNA and nascent polypeptide | | Descriptor: | 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ... | | Authors: | Itoh, Y, Andrell, J, Amunts, A. | | Deposit date: | 2020-07-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Mechanism of membrane-tethered mitochondrial protein synthesis.
Science, 371, 2021
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3JWX
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-[(3'R,4'R)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLIC ACID, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3JX6
 | | Structure of neuronal nitric oxide synthase D597N/M336V/Y706A mutant heme domain complexed with N1-[(3' R,4' R)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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7NZ2
 | | Cryo-EM structure of the MukBEF-MatP-DNA tetrad | | Descriptor: | 4'-PHOSPHOPANTETHEINE, ADENOSINE-5'-TRIPHOSPHATE, Acyl carrier protein, ... | | Authors: | Buermann, F, Lowe, J. | | Deposit date: | 2021-03-23 | | Release date: | 2021-07-07 | | Last modified: | 2022-06-29 | | Method: | ELECTRON MICROSCOPY (11 Å) | | Cite: | Cryo-EM structure of MukBEF reveals DNA loop entrapment at chromosomal unloading sites.
Mol.Cell, 81, 2021
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6ZOS
 | | Oestrogen receptor ligand binding domain in complex with compound 18 | | Descriptor: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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3JWU
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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6PS9
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | Descriptor: | 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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