7KYU
 
 | | The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole, 3C-like proteinase | | Authors: | Tan, K, Maltseva, N.I, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-12-08 | | Release date: | 2020-12-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate
To Be Published
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7KZL
 | | Cyclopentane peptide nucleic acid in complex with DNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*TP*AP*TP*CP*AP*CP*AP*TP*C)-3'), IODIDE ION, ... | | Authors: | Botos, I, Appella, D.H. | | Deposit date: | 2020-12-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Conformational constraints of cyclopentane peptide nucleic acids facilitate tunable binding to DNA.
Nucleic Acids Res., 49, 2021
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4Y4Z
 | | Endothiapepsin in complex with fragment 73 | | Descriptor: | (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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7KHV
 | | CpOGA IN COMPLEX WITH LIGAND 54 | | Descriptor: | CALCIUM ION, CHLORIDE ION, N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2020-10-22 | | Release date: | 2020-12-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
J.Med.Chem., 63, 2020
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5U7I
 | | PDE2 catalytic domain complexed with inhibitors | | Descriptor: | 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
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4Y5K
 | | Endothiapepsin in complex with fragment 274 | | Descriptor: | (1S)-2-amino-1-(4-fluorophenyl)ethanol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Wang, X, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.439 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
to be published
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7L6S
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4Y5B
 | | Endothiapepsin in complex with fragment 261 | | Descriptor: | 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Wang, X, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
to be published
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4Y5P
 | | Endothiapepsin in complex with fragment 338 | | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fu, K, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.229 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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3KXH
 | | Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor (2-dymethylammino-4,5,6,7-tetrabromobenzoimidazol-1yl-acetic acid (K66) | | Descriptor: | Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid | | Authors: | Papinutto, E, Franchin, C, Battistutta, R. | | Deposit date: | 2009-12-03 | | Release date: | 2010-11-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | ATP site-directed inhibitors of protein kinase CK2: an update.
Curr Top Med Chem, 11, 2011
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5TX3
 | | Structure of Maternal Embryonic Leucine Zipper Kinase | | Descriptor: | 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one, Maternal embryonic leucine zipper kinase | | Authors: | Li, Q, Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S, Eck, M.J. | | Deposit date: | 2016-11-15 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
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1BM2
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3L0B
 | | Crystal structure of SCP1 phosphatase D206A mutant phosphoryl-intermediate | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION | | Authors: | Zhang, M, Zhang, Y. | | Deposit date: | 2009-12-09 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural and functional analysis of the phosphoryl transfer reaction mediated by the human small C-terminal domain phosphatase, Scp1.
Protein Sci., 19, 2010
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3L0Y
 | | Crystal structure OF SCP1 phosphatase D98A mutant | | Descriptor: | Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION | | Authors: | Zhang, M, Zhang, Y. | | Deposit date: | 2009-12-10 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and functional analysis of the phosphoryl transfer reaction mediated by the human small C-terminal domain phosphatase, Scp1.
Protein Sci., 19, 2010
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6C7L
 | | Structure of Iron containing alcohol dehydrogenase from Thermococcus thioreducens in a tetragonal crystal form | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Jones, J.A, Larson, S.B, McPherson, A. | | Deposit date: | 2018-01-22 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | The structure of an iron-containing alcohol dehydrogenase from a hyperthermophilic archaeon in two chemical states.
Acta Crystallogr F Struct Biol Commun, 75, 2019
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6C7Q
 | | BRD4 BD2 in complex with compound CE277 | | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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5F36
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4Y7R
 | | Crystal structure of WDR5 in complex with MYC MbIIIb peptide | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MYC MbIIIb peptide, ... | | Authors: | Sun, Q, Phan, J, Olejniczak, E.T, Thomas, L.R, Fesik, S.W, Tansey, W.P. | | Deposit date: | 2015-02-16 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Interaction with WDR5 Promotes Target Gene Recognition and Tumorigenesis by MYC.
Mol.Cell, 58, 2015
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5U2W
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5CXU
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7LK4
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1BTZ
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5U8C
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5OH9
 | | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Thiazolidine-2,4-dione | | Descriptor: | 1,3-thiazolidine-2,4-dione, Cereblon isoform 4, ZINC ION | | Authors: | Boichenko, I, Albrecht, R, Lupas, A.N, Hernandez Alvarez, B, Hartmann, M.D. | | Deposit date: | 2017-07-14 | | Release date: | 2018-10-10 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Chemical Ligand Space of Cereblon.
Acs Omega, 3, 2018
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8OQK
 | | Crystal structure of Tannerella forsythia sugar kinase K1058 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-acetylglucosamine kinase | | Authors: | Gogler, K, Fink, P, Stasiak, A.C, Stehle, T, Zocher, G. | | Deposit date: | 2023-04-12 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | N-acetylmuramic acid recognition by MurK kinase from the MurNAc auxotrophic oral pathogen Tannerella forsythia.
J.Biol.Chem., 299, 2023
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