7T3F
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![BU of 7t3f by Molmil](/molmil-images/mine/7t3f) | Development of BRD4 inhibitors as arsenicals antidotes | Descriptor: | 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide, Bromodomain-containing protein 4, GLYCEROL | Authors: | Wu, M, Yatchang, M, Mathew, B, Zhai, L, Ruiz, P, Bostwick, R, Augelli-Szafran, C.E, Suto, M.J. | Deposit date: | 2021-12-07 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Development of BRD4 inhibitors as anti-inflammatory agents and antidotes for arsenicals. Bioorg.Med.Chem.Lett., 64, 2022
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7T5Z
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![BU of 7t5z by Molmil](/molmil-images/mine/7t5z) | P. aeruginosa LpxA in complex with ligand L8 | Descriptor: | (4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DI(HYDROXYETHYL)ETHER | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2021-12-13 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis. Acs Infect Dis., 8, 2022
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7TM2
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![BU of 7tm2 by Molmil](/molmil-images/mine/7tm2) | Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate, helical peptide, ... | Authors: | Nguyen, A.I. | Deposit date: | 2022-01-19 | Release date: | 2022-04-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.88 Å) | Cite: | Assembly of pi-Stacking Helical Peptides into a Porous and Multivariable Proteomimetic Framework. J.Am.Chem.Soc., 144, 2022
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7R04
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![BU of 7r04 by Molmil](/molmil-images/mine/7r04) | Neurofibromin in open conformation | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Isoform I of Neurofibromin | Authors: | Chaker-Margot, M, Scheffzek, K, Maier, T. | Deposit date: | 2022-02-01 | Release date: | 2022-03-30 | Last modified: | 2022-04-20 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural basis of activation of the tumor suppressor protein neurofibromin. Mol.Cell, 82, 2022
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7R03
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8G9V
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![BU of 8g9v by Molmil](/molmil-images/mine/8g9v) | Crystal structures of 17-beta-hydroxysteroid dehydrogenase 13 | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 13, 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Liu, S. | Deposit date: | 2023-02-22 | Release date: | 2023-08-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13. Nat Commun, 14, 2023
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5BRV
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![BU of 5brv by Molmil](/molmil-images/mine/5brv) | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | Carbonic anhydrase 2, ZINC ION, pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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4O1B
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![BU of 4o1b by Molmil](/molmil-images/mine/4o1b) | The crystal structure of a mutant NAMPT (G217R) in complex with an inhibitor APO866 | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | Deposit date: | 2013-12-15 | Release date: | 2014-10-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors. Plos One, 9, 2014
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4FKT
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4O1D
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![BU of 4o1d by Molmil](/molmil-images/mine/4o1d) | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | Deposit date: | 2013-12-15 | Release date: | 2014-10-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.705 Å) | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors. Plos One, 9, 2014
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4FKQ
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![BU of 4fkq by Molmil](/molmil-images/mine/4fkq) | Crystal structure of the cdk2 in complex with oxindole inhibitor | Descriptor: | 4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide, Cyclin-dependent kinase 2, GLYCEROL | Authors: | Kang, Y.N, Stuckey, J.A. | Deposit date: | 2012-06-13 | Release date: | 2013-05-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure of the cdk2 in complex with oxindole inhibitor To be Published
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4FQO
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![BU of 4fqo by Molmil](/molmil-images/mine/4fqo) | Crystal Structure of Calcium-Loaded S100B Bound to SBi4211 | Descriptor: | 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide, CALCIUM ION, Protein S100-B | Authors: | McKnight, L.E, Raman, E.P, Bezawada, P, Kudrimoti, S, Wilder, P.T, Hartman, K.G, Toth, E.A, Coop, A, MacKerrell, A.D, Weber, D.J. | Deposit date: | 2012-06-25 | Release date: | 2012-10-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B. ACS Med Chem Lett, 3, 2012
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3HA8
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![BU of 3ha8 by Molmil](/molmil-images/mine/3ha8) | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b | Descriptor: | Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide | Authors: | Zhao, B, Clark, M.A. | Deposit date: | 2009-05-01 | Release date: | 2009-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat.Chem.Biol., 5, 2009
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4FB5
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4OBG
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4FIM
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![BU of 4fim by Molmil](/molmil-images/mine/4fim) | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with celecoxib acid at 1.80 A Resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, C-terminal peptide from Lactotransferrin, ... | Authors: | Shukla, P.K, Gautam, L, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2012-06-09 | Release date: | 2012-06-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with celecoxib acid at 1.80 A Resolution To be Published
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4F8L
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![BU of 4f8l by Molmil](/molmil-images/mine/4f8l) | X-ray structure of PsaA from Yersinia pestis, in complex with galactose and AEBSF | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, BROMIDE ION, GLYCINE, ... | Authors: | Bao, R, Esser, L, Xia, D. | Deposit date: | 2012-05-17 | Release date: | 2013-05-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural basis for the specific recognition of dual receptors by the homopolymeric pH 6 antigen (Psa) fimbriae of Yersinia pestis. Proc.Natl.Acad.Sci.USA, 110, 2013
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4F8O
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![BU of 4f8o by Molmil](/molmil-images/mine/4f8o) | X-ray structure of PsaA from Yersinia pestis, in complex with lactose and AEBSF | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, CHLORIDE ION, GUANIDINE, ... | Authors: | Bao, R, Esser, L, Xia, D. | Deposit date: | 2012-05-17 | Release date: | 2013-05-22 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the specific recognition of dual receptors by the homopolymeric pH 6 antigen (Psa) fimbriae of Yersinia pestis. Proc.Natl.Acad.Sci.USA, 110, 2013
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4OBJ
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4OBF
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3HJZ
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![BU of 3hjz by Molmil](/molmil-images/mine/3hjz) | The structure of an aldolase from Prochlorococcus marinus | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Singer, A.U, Xu, X, Cui, H, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2009-05-22 | Release date: | 2009-06-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Phage auxiliary metabolic genes and the redirection of cyanobacterial host carbon metabolism. Proc.Natl.Acad.Sci.USA, 108, 2011
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3V3S
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![BU of 3v3s by Molmil](/molmil-images/mine/3v3s) | Crystal structure of GES-18 | Descriptor: | Extended spectrum beta-lactamase GES-18 | Authors: | Delbruck, H, Hoffmann, K.M.V, Bebrone, C. | Deposit date: | 2011-12-14 | Release date: | 2012-11-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | GES-18, a new carbapenem-hydrolyzing GES-Type beta-lactamase from pseudomonas aeruginosa that contains Ile80 and Ser170 residues. Antimicrob.Agents Chemother., 57, 2013
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3ZP9
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6NMZ
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![BU of 6nmz by Molmil](/molmil-images/mine/6nmz) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with an intentionally produced fragment degradation product B9D | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, SULFATE ION, [(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid, ... | Authors: | Thompson, A.P, Polyak, S.W, Wegener, K.L, Bruning, J.B. | Deposit date: | 2019-01-14 | Release date: | 2020-01-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with an intentionally produced fragment degradation product B9D To Be Published
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6NLZ
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![BU of 6nlz by Molmil](/molmil-images/mine/6nlz) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment degradation product B9D | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, SULFATE ION, [(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid, ... | Authors: | Thompson, A.P, Polyak, S.W, Wegener, K.L, Bruning, J.B. | Deposit date: | 2019-01-10 | Release date: | 2020-01-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment degradation product B9D To Be Published
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