8C8E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c8e by Molmil](/molmil-images/mine/8c8e) | |
6C6G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c6g by Molmil](/molmil-images/mine/6c6g) | An unexpected vestigial protein complex reveals the evolutionary origins of an s-triazine catabolic enzyme. Inhibitor bound complex. | Descriptor: | AtzG, Biuret hydrolase, CALCIUM ION | Authors: | Peat, T.S, Esquirol, L, Wilding, M, Liu, J.W, French, N.G, Hartley, C.J, Hideki, O, Easton, C.J, Newman, J, Scott, C. | Deposit date: | 2018-01-18 | Release date: | 2018-03-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An unexpected vestigial protein complex reveals the evolutionary origins of ans-triazine catabolic enzyme. J. Biol. Chem., 293, 2018
|
|
6NH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nh4 by Molmil](/molmil-images/mine/6nh4) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoropyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2018-12-21 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
|
|
8R3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r3c by Molmil](/molmil-images/mine/8r3c) | |
6UIZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uiz by Molmil](/molmil-images/mine/6uiz) | Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases | Descriptor: | ACETATE ION, Streptavidin, {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+) | Authors: | Miller, K.R, Paretsky, J.D, Follmer, A.H, Heinisch, T, Mittra, K, Gul, S, Kim, I.-S, Fuller, F.D, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bhowmick, A, Sauter, N.K, Kern, J, Yano, J, Green, M.T, Ward, T.R, Borovik, A.S. | Deposit date: | 2019-10-01 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases. Inorg.Chem., 59, 2020
|
|
6PUH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6puh by Molmil](/molmil-images/mine/6puh) | Structure of human MAIT A-F7 TCR in complex with human MR1-Ribityl-less | Descriptor: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, Human TCR alpha chain, ... | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | Deposit date: | 2019-07-18 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
|
|
4Z3A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4z3a by Molmil](/molmil-images/mine/4z3a) | |
6Q7W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q7w by Molmil](/molmil-images/mine/6q7w) | |
6C6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c6z by Molmil](/molmil-images/mine/6c6z) | |
7PC6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pc6 by Molmil](/molmil-images/mine/7pc6) | DNA-binding domain of a p53 homolog from the hydrothermal vent annelid Alvinella pompejana | Descriptor: | 1,2-ETHANEDIOL, DNA-binding domain, ZINC ION | Authors: | Balourdas, D.-I, Knapp, S, Soussi, T, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2021-08-03 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Evolutionary history of the p53 family DNA-binding domain: insights from an Alvinella pompejana homolog. Cell Death Dis, 13, 2022
|
|
8RDK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8rdk by Molmil](/molmil-images/mine/8rdk) | Crystal structure of human Haspin (GSG2) kinase bound to MD420 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline, Serine/threonine-protein kinase haspin, ... | Authors: | Kraemer, A, Defois, M, Giraud, F, Moreau, P, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-12-08 | Release date: | 2024-03-06 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting. Eur.J.Med.Chem., 276, 2024
|
|
6UNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6unt by Molmil](/molmil-images/mine/6unt) | Barrier-to-autointegration factor soaked in DMSO: 1 of 14 in MSCS set | Descriptor: | Barrier-to-autointegration factor, ETHANOL | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | Deposit date: | 2019-10-13 | Release date: | 2020-10-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor. Acta Crystallogr D Struct Biol, 76, 2020
|
|
8C2E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c2e by Molmil](/molmil-images/mine/8c2e) | |
8CMS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cms by Molmil](/molmil-images/mine/8cms) | OTUB2 in covalent complex with LN5P45 | Descriptor: | (1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide, Ubiquitin thioesterase OTUB2 | Authors: | Gan, J, de Vries, J. | Deposit date: | 2023-02-21 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Cellular Validation of a Chemically Improved Inhibitor Identifies Monoubiquitination on OTUB2. Acs Chem.Biol., 18, 2023
|
|
6C7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c7f by Molmil](/molmil-images/mine/6c7f) | Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-isobutoxy-phenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Descriptor: | 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Xu, R, Aertgeerts, K. | Deposit date: | 2018-01-22 | Release date: | 2018-08-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes. J. Med. Chem., 61, 2018
|
|
6UKX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ukx by Molmil](/molmil-images/mine/6ukx) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 11 | Descriptor: | 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid), fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
6UO4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uo4 by Molmil](/molmil-images/mine/6uo4) | |
6Q8A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q8a by Molmil](/molmil-images/mine/6q8a) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine | Descriptor: | 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2018-12-14 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases. Eur.J.Med.Chem., 173, 2019
|
|
7ONF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7onf by Molmil](/molmil-images/mine/7onf) | The binding of p-coumaroyl glucose to glycogen phosphorylase reveals the relationship between structural data and effects on cell metabolome | Descriptor: | Glycogen phosphorylase, muscle form, INOSINIC ACID, ... | Authors: | Tsagkarakou, A.S, Koulas, S.M, Kyriakis, E, Drakou, C.E, Leonidas, D.D. | Deposit date: | 2021-05-25 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure activity relationship of the binding of p-coumaroyl glucose to glycogen phosphorylase and its effect on hepatic cell metabolic pathways Eur J Med Chem Rep, 3, 2021
|
|
6UKZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ukz by Molmil](/molmil-images/mine/6ukz) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 6 | Descriptor: | 4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
7UZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uz1 by Molmil](/molmil-images/mine/7uz1) | Structure of beta-glycosidase from Sulfolobus solfataricus in complex with C5a-bromo-valienide. | Descriptor: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, 1,2-ETHANEDIOL, Beta-galactosidase | Authors: | Danby, P.M, Jeong, A, Sim, L, Sweeney, R.P, Wardman, J.F, Karimi, R, Geissner, A, Worrall, L.J, Strynadka, N.C.J, Withers, S.G. | Deposit date: | 2022-05-08 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Vinyl Halide-Modified Unsaturated Cyclitols are Mechanism-Based Glycosidase Inhibitors. Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
7T13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t13 by Molmil](/molmil-images/mine/7t13) | |
6PWR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pwr by Molmil](/molmil-images/mine/6pwr) | |
8C0T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c0t by Molmil](/molmil-images/mine/8c0t) | NRS 1.2: Fluorescent Sensors for Imaging Interstitial Calcium | Descriptor: | CALCIUM ION, SULFATE ION, mNeonGreen,Optimized Ratiometric Calcium Sensor | Authors: | Basquin, J, Griesbeck, O, Valiente-Gabioud, A. | Deposit date: | 2022-12-19 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Fluorescent sensors for imaging of interstitial calcium. Nat Commun, 14, 2023
|
|
6C7S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c7s by Molmil](/molmil-images/mine/6c7s) | Structure of Rifampicin Monooxygenase with Product Bound | Descriptor: | (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate, 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Liu, L.-K, Tanner, J.J. | Deposit date: | 2018-01-23 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Evidence for Rifampicin Monooxygenase Inactivating Rifampicin by Cleaving Its Ansa-Bridge. Biochemistry, 57, 2018
|
|