4XE0
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![BU of 4xe0 by Molmil](/molmil-images/mine/4xe0) | Idelalisib bound to the p110 subunit of PI3K delta | Descriptor: | 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J.R, Villasenor, A. | Deposit date: | 2014-12-20 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.434 Å) | Cite: | Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta. J.Biol.Chem., 290, 2015
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1OQC
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![BU of 1oqc by Molmil](/molmil-images/mine/1oqc) | |
4BI6
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![BU of 4bi6 by Molmil](/molmil-images/mine/4bi6) | CRYSTAL STRUCTURE OF A TRIPLE MUTANT (A198V, C202A AND C222N) OF TRIOSEPHOSPHATE ISOMERASE FROM GIARDIA LAMBLIA. COMPLEXED WITH 2- PHOSPHOGLYCOLIC ACID | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, TRIOSEPHOSPHATE ISOMERASE | Authors: | Torres-Larios, A, Enriquez-Flores, S, Reyes-Vivas, H, Oria-Hernandez, J, Hernandez-Alcantara, G. | Deposit date: | 2013-04-09 | Release date: | 2013-05-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural and Functional Perturbation of Giardia Lamblia Triosephosphate Isomerase by Modification of a Non-Catalytic, Non-Conserved Region. Plos One, 8, 2013
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4BI7
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![BU of 4bi7 by Molmil](/molmil-images/mine/4bi7) | CRYSTAL STRUCTURE OF A MUTANT (C202A) OF TRIOSEPHOSPHATE ISOMERASE FROM GIARDIA LAMBLIA COMPLEXED WITH 2-PHOSPHOGLYCOLIC ACID | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, SULFATE ION, TRIOSEPHOSPHATE ISOMERASE | Authors: | Torres-Larios, A, Enriquez-Flores, S, Reyes-Vivas, H, Oria-Hernandez, J, Hernandez-Alcantara, G. | Deposit date: | 2013-04-09 | Release date: | 2013-05-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and Functional Perturbation of Giardia Lamblia Triosephosphate Isomerase by Modification of a Non-Catalytic, Non-Conserved Region. Plos One, 8, 2013
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4BI5
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![BU of 4bi5 by Molmil](/molmil-images/mine/4bi5) | CRYSTAL STRUCTURE OF A DOUBLE MUTANT (C202A AND C222D) OF TRIOSEPHOSPHATE ISOMERASE FROM GIARDIA LAMBLIA. | Descriptor: | TRIOSEPHOSPHATE ISOMERASE | Authors: | Torres-Larios, A, Enriquez-Flores, S, Reyes-Vivas, H, Oria-Hernandez, J, Hernandez-Alcantara, G. | Deposit date: | 2013-04-09 | Release date: | 2013-06-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and Functional Perturbation of Giardia Lamblia Triosephosphate Isomerase by Modification of a Non-Catalytic, Non-Conserved Region. Plos One, 8, 2013
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5KX9
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![BU of 5kx9 by Molmil](/molmil-images/mine/5kx9) | Selective Small Molecule Inhibition of the FMN Riboswitch | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch. Rna Biol., 13, 2016
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3DYA
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![BU of 3dya by Molmil](/molmil-images/mine/3dya) | HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1 | Descriptor: | 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2008-07-25 | Release date: | 2008-11-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase J.Med.Chem., 51, 2008
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3E01
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![BU of 3e01 by Molmil](/molmil-images/mine/3e01) | HIV-RT with non-nucleoside inhibitor annulated pyrazole 2 | Descriptor: | 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile, Gag-Pol polyprotein | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2008-07-30 | Release date: | 2008-11-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase J.Med.Chem., 51, 2008
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7UP2
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![BU of 7up2 by Molmil](/molmil-images/mine/7up2) | NDM1-inhibitor co-structure | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UP1
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![BU of 7up1 by Molmil](/molmil-images/mine/7up1) | NDM1-inhibitor co-structure | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UOX
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![BU of 7uox by Molmil](/molmil-images/mine/7uox) | NDM1-inhibitor co-structure | Descriptor: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UP3
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![BU of 7up3 by Molmil](/molmil-images/mine/7up3) | NDM1-inhibitor co-structure | Descriptor: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UOY
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![BU of 7uoy by Molmil](/molmil-images/mine/7uoy) | NDM1-inhibitor co-structure | Descriptor: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7UYA
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![BU of 7uya by Molmil](/molmil-images/mine/7uya) | Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYD
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![BU of 7uyd by Molmil](/molmil-images/mine/7uyd) | Inhibitor bound VIM1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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5DFW
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5C45
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![BU of 5c45 by Molmil](/molmil-images/mine/5c45) | Selective Small Molecule Inhibition of the FMN Riboswitch | Descriptor: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | Authors: | Fischmann, T.O. | Deposit date: | 2015-06-17 | Release date: | 2015-10-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Selective small-molecule inhibition of an RNA structural element. Nature, 526, 2015
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4E3Q
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![BU of 4e3q by Molmil](/molmil-images/mine/4e3q) | PMP-bound form of Aminotransferase crystal structure from Vibrio fluvialis | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, BENZAMIDINE, Pyruvate transaminase, ... | Authors: | Midelfort, K.S, Kumar, R, Han, S, Karmilowicz, M.J, McConnell, K, Gehlhaar, D.K, Mistry, A, Chang, J.S, Anderson, M, Vilalobos, A, Minshull, J, Govindarajan, S, Wong, J.W. | Deposit date: | 2012-03-10 | Release date: | 2012-10-10 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin. Protein Eng.Des.Sel., 26, 2013
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4E3R
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![BU of 4e3r by Molmil](/molmil-images/mine/4e3r) | PLP-bound aminotransferase mutant crystal structure from Vibrio fluvialis | Descriptor: | Pyruvate transaminase, SODIUM ION, SULFATE ION | Authors: | Midelfort, K.S, Kumar, R, Han, S, Karmilowicz, M.J, McConnell, K, Gehlhaar, D.K, Mistry, A, Chang, J.S, Anderson, M, Vilalobos, A, Minshull, J, Govindarajan, S, Wong, J.W. | Deposit date: | 2012-03-10 | Release date: | 2012-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin. Protein Eng.Des.Sel., 26, 2013
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6DGT
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![BU of 6dgt by Molmil](/molmil-images/mine/6dgt) | Selective PI3K beta inhibitor bound to PI3K delta | Descriptor: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J, Villasenor, A, McGrath, M. | Deposit date: | 2018-05-18 | Release date: | 2018-08-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor. J. Med. Chem., 61, 2018
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5NO7
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![BU of 5no7 by Molmil](/molmil-images/mine/5no7) | Crystal Structure of a Xylan-active Lytic Polysaccharide Monooxygenase from Pycnoporus coccineus. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lytic polysaccharide monooxygenase, SULFATE ION, ... | Authors: | Ladeveze, S, Couturier, M, Sulzenbacher, G, Berrin, J.-G. | Deposit date: | 2017-04-11 | Release date: | 2018-01-17 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Lytic xylan oxidases from wood-decay fungi unlock biomass degradation. Nat. Chem. Biol., 14, 2018
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3FSK
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![BU of 3fsk by Molmil](/molmil-images/mine/3fsk) | P38 kinase crystal structure in complex with RO6257 | Descriptor: | 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Bertrand, J, Takahara, P, Villasenor, A. | Deposit date: | 2009-01-09 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
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6EJM
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6R0K
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![BU of 6r0k by Molmil](/molmil-images/mine/6r0k) | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS208 | Descriptor: | 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide, Histone deacetylase 6, POTASSIUM ION, ... | Authors: | Barinka, C, Ustinova, K, Motlova, L, Pavlicek, J. | Deposit date: | 2019-03-13 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models. J.Med.Chem., 62, 2019
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6EK2
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![BU of 6ek2 by Molmil](/molmil-images/mine/6ek2) | |