6EX1
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![BU of 6ex1 by Molmil](/molmil-images/mine/6ex1) | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | Descriptor: | 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | Deposit date: | 2017-11-07 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents. Eur J Med Chem, 151, 2018
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6MV8
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![BU of 6mv8 by Molmil](/molmil-images/mine/6mv8) | LDHA structure in complex with inhibitor 14 | Descriptor: | (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C.E, Ultsch, M, Wei, B. | Deposit date: | 2018-10-24 | Release date: | 2019-10-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase To Be Published
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1TG7
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![BU of 1tg7 by Molmil](/molmil-images/mine/1tg7) | Native structure of beta-galactosidase from Penicillium sp. | 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: | Rojas, A.L, Nagem, R.A.P, Neustroev, K.N, Arand, M, Adamska, M, Eneyskaya, E.V, Kulminskaya, A.A, Garratt, R.C, Golubev, A.M, Polikarpov, I. | Deposit date: | 2004-05-28 | Release date: | 2004-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of beta-Galactosidase from Penicillium sp. and its Complex with Galactose J.Mol.Biol., 343, 2004
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7ODO
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![BU of 7odo by Molmil](/molmil-images/mine/7odo) | |
4PYT
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![BU of 4pyt by Molmil](/molmil-images/mine/4pyt) | Crystal structure of a MurB family EP-UDP-N-acetylglucosamine reductase | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | Authors: | Cao, H, Franz, L, Sen, S, Bingman, C.A, Auldridge, M, Steinmetz, E, Mead, D, Phillips Jr, G.N. | Deposit date: | 2014-03-27 | Release date: | 2014-05-21 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.853 Å) | Cite: | LucY: A Versatile New Fluorescent Reporter Protein. Plos One, 10, 2015
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7T1N
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7T1O
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7ODQ
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4LVA
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![BU of 4lva by Molmil](/molmil-images/mine/4lva) | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | Deposit date: | 2013-07-26 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 23, 2013
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6MI4
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7NXH
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![BU of 7nxh by Molmil](/molmil-images/mine/7nxh) | Structure of SARS-CoV2 NSP5 (3C-like proteinase) determined in-house | Descriptor: | 3C-like proteinase | Authors: | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | Deposit date: | 2021-03-18 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design. Chem.Commun.(Camb.), 57, 2021
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6OZ7
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![BU of 6oz7 by Molmil](/molmil-images/mine/6oz7) | Putative oxidoreductase from Escherichia coli str. K-12 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, TRIETHYLENE GLYCOL, ... | Authors: | Osipiuk, J, Skarina, T, Mesa, N, Endres, M, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-05-15 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Putative oxidoreductase from Escherichia coli str. K-12 to be published
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7T65
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![BU of 7t65 by Molmil](/molmil-images/mine/7t65) | Rabbit RyR1 disease mutant Y523S in complex with FKBP12.6 embedded in lipidic nanodisc in the open state | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | Authors: | Iyer, K.A, Hu, Y, Murayama, T, Samso, M. | Deposit date: | 2021-12-13 | Release date: | 2022-07-20 | Last modified: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (4.05 Å) | Cite: | Molecular mechanism of the severe MH/CCD mutation Y522S in skeletal ryanodine receptor (RyR1) by cryo-EM. Proc.Natl.Acad.Sci.USA, 119, 2022
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7ODP
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6J5Z
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![BU of 6j5z by Molmil](/molmil-images/mine/6j5z) | Crystal structure of human HINT1 mutant complexing with AP3A | Descriptor: | ADENOSINE, ETHANESULFONIC ACID, Histidine triad nucleotide-binding protein 1 | Authors: | Wang, J, Fang, P, Guo, M. | Deposit date: | 2019-01-12 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells. Nat Commun, 10, 2019
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4M0U
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![BU of 4m0u by Molmil](/molmil-images/mine/4m0u) | crystal structure of human PRS1 Q133P mutant | Descriptor: | Ribose-phosphate pyrophosphokinase 1, SULFATE ION | Authors: | Chen, P, Teng, M, Li, X. | Deposit date: | 2013-08-02 | Release date: | 2015-02-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Crystal and EM Structures of Human Phosphoribosyl Pyrophosphate Synthase I (PRS1) Provide Novel Insights into the Disease-Associated Mutations Plos One, 10, 2015
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7SQL
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![BU of 7sql by Molmil](/molmil-images/mine/7sql) | Crystal structure of human uridine-cytidine kinase 2 complexed with a weak small molecule inhibitor | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide, ... | Authors: | Mashayekh, S, Stunkard, L.M, Kienle, M, Mathews, I.I, Khosla, C. | Deposit date: | 2021-11-05 | Release date: | 2022-10-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Prototyping of Allosteric Inhibitors of Human Uridine/Cytidine Kinase 2 (UCK2). Biochemistry, 61, 2022
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3O1C
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![BU of 3o1c by Molmil](/molmil-images/mine/3o1c) | High resolution crystal structure of histidine triad nucleotide-binding protein 1 (Hint1) C38A mutant from rabbit complexed with Adenosine | Descriptor: | ADENOSINE, Histidine triad nucleotide-binding protein 1, SODIUM ION | Authors: | Dolot, R.M, Ozga, M, Krakowiak, A.K, Nawrot, B, Stec, W.J. | Deposit date: | 2010-07-21 | Release date: | 2010-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Histidine Triad Nucleotide-binding Protein 1 (HINT-1) Phosphoramidase Transforms Nucleoside 5'-O-Phosphorothioates to Nucleoside 5'-O-Phosphates. J.Biol.Chem., 285, 2010
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3O1X
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![BU of 3o1x by Molmil](/molmil-images/mine/3o1x) | High resolution crystal structure of histidine triad nucleotide-binding protein 1 (Hint1) C84A mutant from rabbit complexed with adenosine | Descriptor: | ADENOSINE, Histidine triad nucleotide-binding protein 1, SODIUM ION | Authors: | Dolot, R.M, Ozga, M, Krakowiak, A.K, Nawrot, B, Stec, W.J. | Deposit date: | 2010-07-22 | Release date: | 2010-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Histidine Triad Nucleotide-binding Protein 1 (HINT-1) Phosphoramidase Transforms Nucleoside 5'-O-Phosphorothioates to Nucleoside 5'-O-Phosphates. J.Biol.Chem., 285, 2010
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6VHL
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![BU of 6vhl by Molmil](/molmil-images/mine/6vhl) | Paired Helical Filament from Alzheimer's Disease Human Brain Tissue | Descriptor: | GLYCINE, Microtubule-associated protein tau | Authors: | Arakhamia, T, Lee, C.E, Carlomagno, Y, Duong, D.M, Kundinger, S.R, Wang, K, Williams, D, DeTure, M, Dickson, D.W, Cook, C.N, Seyfried, N.T, Petrucelli, L, Fitzpatrick, A.W.P. | Deposit date: | 2020-01-10 | Release date: | 2020-03-04 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Posttranslational Modifications Mediate the Structural Diversity of Tauopathy Strains. Cell, 180, 2020
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1KBC
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![BU of 1kbc by Molmil](/molmil-images/mine/1kbc) | PROCARBOXYPEPTIDASE TERNARY COMPLEX | Descriptor: | 3-AMINO-AZACYCLOTRIDECAN-2-ONE, 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE, CALCIUM ION, ... | Authors: | Betz, M, Gomis-Rueth, F.X, Bode, W. | Deposit date: | 1997-04-29 | Release date: | 1997-08-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 1.8-A crystal structure of the catalytic domain of human neutrophil collagenase (matrix metalloproteinase-8) complexed with a peptidomimetic hydroxamate primed-side inhibitor with a distinct selectivity profile. Eur.J.Biochem., 247, 1997
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6PFH
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![BU of 6pfh by Molmil](/molmil-images/mine/6pfh) | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanophenyl)acetic acid. | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | Authors: | Czyzyk, D.C, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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1KBO
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![BU of 1kbo by Molmil](/molmil-images/mine/1kbo) | Complex of Human recombinant NAD(P)H:Quinone Oxide reductase type 1 with 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione (ES1340) | Descriptor: | 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DIONE, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | Authors: | Faig, M, Bianchet, M.A, Amzel, L.M. | Deposit date: | 2001-11-06 | Release date: | 2002-01-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Characterization of a mechanism-based inhibitor of NAD(P)H:quinone oxidoreductase 1 by biochemical, X-ray crystallographic, and mass spectrometric approaches. Biochemistry, 40, 2001
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5OD7
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![BU of 5od7 by Molmil](/molmil-images/mine/5od7) | Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | Deposit date: | 2017-07-04 | Release date: | 2018-11-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J.Med.Chem., 61, 2018
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7NWX
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![BU of 7nwx by Molmil](/molmil-images/mine/7nwx) | SARS-COV2 NSP5 in the presence of Zn2+ | Descriptor: | Replicase polyprotein 1a, ZINC ION | Authors: | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | Deposit date: | 2021-03-17 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design. Chem.Commun.(Camb.), 57, 2021
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