6QXU
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![BU of 6qxu by Molmil](/molmil-images/mine/6qxu) | Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one | Descriptor: | 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, BETA-MERCAPTOETHANOL, Poly [ADP-ribose] polymerase tankyrase-1, ... | Authors: | Musil, D, Lehmann, D, Buchstaller, H.-P. | Deposit date: | 2019-03-08 | Release date: | 2019-08-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity. J.Med.Chem., 62, 2019
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6O6B
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![BU of 6o6b by Molmil](/molmil-images/mine/6o6b) | Rotavirus A-VP3 (RVA-VP3) | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, Protein VP3 | Authors: | Kumar, D, Yu, X, Prasad, V, Wang, Z. | Deposit date: | 2019-03-05 | Release date: | 2020-03-11 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | A sub-atomic resolution cryo-EM of full-length Rotavirus A-VP3 (RVA-VP3) To Be Published
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7S5I
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![BU of 7s5i by Molmil](/molmil-images/mine/7s5i) | Crystal structure of Aldose-6-phosphate reductase (Ald6PRase) from peach (Prunus persica) leaves | Descriptor: | Sorbitol-6-phosphate dehydrogenase | Authors: | Zheng, Y, Bhayani, J.A, Romina, I.M, Hartman, M.D, Cereijo, A.E, Ballicora, M.A, Iglesias, A.A, Figueroa, C.M, Liu, D. | Deposit date: | 2021-09-10 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Structural Determinants of Sugar Alcohol Biosynthesis in Plants: The Crystal Structures of Mannose-6-Phosphate and Aldose-6-Phosphate Reductases. Plant Cell.Physiol., 63, 2022
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6O7E
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![BU of 6o7e by Molmil](/molmil-images/mine/6o7e) | |
6UFF
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![BU of 6uff by Molmil](/molmil-images/mine/6uff) | |
8BHU
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![BU of 8bhu by Molmil](/molmil-images/mine/8bhu) | Crystal Structure of SilF (Ag(I) form | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SILVER ION, SULFATE ION, ... | Authors: | Lithgo, R.M, Carr, S.B, Quigley, A.M, Scott, D.J. | Deposit date: | 2022-11-01 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure of SilF (apo form) To Be Published
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4XOU
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![BU of 4xou by Molmil](/molmil-images/mine/4xou) | Crystal structure of the SR Ca2+-ATPase in the Ca2-E1-MgAMPPCP form determined by serial femtosecond crystallography using an X-ray free-electron laser. | Descriptor: | CALCIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | Authors: | Bublitz, M, Nass, K, Drachmann, N.D, Markvardsen, A.J, Gutmann, M.J, Barends, T.R.M, Mattle, D, Shoeman, R.L, Doak, R.B, Boutet, S, Messerschmidt, M, Seibert, M.M, Williams, G.J, Foucar, L, Reinhard, L, Sitsel, O, Gregersen, J.L, Clausen, J.D, Boesen, T, Gotfryd, K, Wang, K.-T, Olesen, C, Moller, J.V, Nissen, P, Schlichting, I. | Deposit date: | 2015-01-16 | Release date: | 2015-06-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural studies of P-type ATPase-ligand complexes using an X-ray free-electron laser. Iucrj, 2, 2015
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8BIT
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![BU of 8bit by Molmil](/molmil-images/mine/8bit) | Crystal structure of acyl-CoA synthetase from Metallosphaera sedula in complex with Coenzyme A and acetyl-AMP | Descriptor: | 4-hydroxybutyrate--CoA ligase 1, COENZYME A, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate | Authors: | Capra, N, Thunnissen, A.M.W.H, Janssen, D.B. | Deposit date: | 2022-11-02 | Release date: | 2023-11-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Adapting an acyl CoA ligase from Metallosphaera sedula for lactam formation by structure-guided protein engineering Front Catal, 4, 2024
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5LPG
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![BU of 5lpg by Molmil](/molmil-images/mine/5lpg) | Structure of NUDT15 in complex with 6-thio-GMP | Descriptor: | MAGNESIUM ION, Probable 8-oxo-dGTP diphosphatase NUDT15, [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | Authors: | Masuyer, G, Carter, M, Rehling, D, Stenmark, P, Helleday, T, Jemth, A.-S, Valerie, N.C.K, Homan, E, Herr, P, Bevc, L, Page, B.D.G, Hagenkort, A. | Deposit date: | 2016-08-12 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | NUDT15 Hydrolyzes 6-Thio-DeoxyGTP to Mediate the Anticancer Efficacy of 6-Thioguanine. Cancer Res., 76, 2016
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4XQD
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![BU of 4xqd by Molmil](/molmil-images/mine/4xqd) | X-ray structure analysis of xylanase-WT at pH4.0 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-19 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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6ODC
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![BU of 6odc by Molmil](/molmil-images/mine/6odc) | Crystal structure of HDAC8 in complex with compound 30 | Descriptor: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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5I1Z
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![BU of 5i1z by Molmil](/molmil-images/mine/5i1z) | Structure of nvPizza2-H16S58 | Descriptor: | SULFATE ION, nvPizza2-H16S58 | Authors: | Tame, J.R.H, Voet, A.R.D. | Deposit date: | 2016-02-07 | Release date: | 2017-02-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Broken Symmetry: Partial domain swapping in an artificial trimeric protein To Be Published
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8DPO
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![BU of 8dpo by Molmil](/molmil-images/mine/8dpo) | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with Acetazolamide | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase, SULFATE ION, ... | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | Deposit date: | 2022-07-15 | Release date: | 2023-07-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with Acetazolamide To Be Published
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7ABD
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![BU of 7abd by Molmil](/molmil-images/mine/7abd) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-768 | Descriptor: | 1,2-ETHANEDIOL, 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-07 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-768 To be published
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8BJR
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7ADS
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![BU of 7ads by Molmil](/molmil-images/mine/7ads) | Orf virus Apoptosis inhibitor ORFV125 | Descriptor: | 1,2-ETHANEDIOL, Apoptosis inhibitor, CHLORIDE ION, ... | Authors: | Suraweera, C.D, Hinds, M.G, Kvansakul, M. | Deposit date: | 2020-09-16 | Release date: | 2021-10-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22032046 Å) | Cite: | Crystal structures of ORFV125 provide insight into orf virus-mediated inhibition of apoptosis. Biochem.J., 477, 2020
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7NQ6
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![BU of 7nq6 by Molmil](/molmil-images/mine/7nq6) | |
7A18
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![BU of 7a18 by Molmil](/molmil-images/mine/7a18) | 50S Deinococcus radiodurans ribosome bounded with mycinamicin IV | Descriptor: | 50S ribosomal protein L13, 50S ribosomal protein L14, 50S ribosomal protein L15, ... | Authors: | Breiner, E, Eyal, Z, Matzov, D, Halfon, Y, Cimicata, G, Rozenberg, H, Zimmerman, E, Bashan, A, Yonath, A. | Deposit date: | 2020-08-12 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Ribosome-binding and anti-microbial studies of the mycinamicins, 16-membered macrolide antibiotics from Micromonospora griseorubida. Nucleic Acids Res., 49, 2021
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7ADT
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![BU of 7adt by Molmil](/molmil-images/mine/7adt) | Orf virus Apoptosis inhibitor ORFV125 | Descriptor: | 1,2-ETHANEDIOL, Apoptosis inhibitor, Apoptosis regulator BAX, ... | Authors: | Suraweera, C.D, Hinds, M.G, Kvansakul, M. | Deposit date: | 2020-09-16 | Release date: | 2021-10-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.210037 Å) | Cite: | Crystal structures of ORFV125 provide insight into orf virus-mediated inhibition of apoptosis. Biochem.J., 477, 2020
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6XPG
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![BU of 6xpg by Molmil](/molmil-images/mine/6xpg) | Crystal Structure of Sialate O-acetylesterase from Bacteroides vulgatus by Serial Crystallography | Descriptor: | Lysophospholipase L1 | Authors: | Kim, Y, Sherrell, D.A, Owen, R, Axford, D, Ebrahim, A, Johnson, J, Welk, L, Babnigg, G, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2020-07-08 | Release date: | 2020-07-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of Sialate O-acetylesterase from Bacteroides vulgatus by Serial Crystallography To Be Published
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6OI3
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![BU of 6oi3 by Molmil](/molmil-images/mine/6oi3) | Crystal structure of human WDR5 in complex with monomethyl H3R2 peptide | Descriptor: | GLYCEROL, Monomethyl H3R2 peptide, SULFATE ION, ... | Authors: | Lorton, B.M, Harijan, R.K, Burgos, E, Bonanno, J.B, Almo, S.C, Shechter, D. | Deposit date: | 2019-04-08 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | A Binary Arginine Methylation Switch on Histone H3 Arginine 2 Regulates Its Interaction with WDR5. Biochemistry, 59, 2020
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7AB9
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![BU of 7ab9 by Molmil](/molmil-images/mine/7ab9) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-656 | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-07 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-656 To be published
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6XV7
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![BU of 6xv7 by Molmil](/molmil-images/mine/6xv7) | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | Deposit date: | 2020-01-21 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.668 Å) | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy. Angew.Chem.Int.Ed.Engl., 59, 2020
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7ABJ
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![BU of 7abj by Molmil](/molmil-images/mine/7abj) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1361 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-07 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-1361 To be published
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4XAQ
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![BU of 4xaq by Molmil](/molmil-images/mine/4xaq) | mGluR2 ECD and mGluR3 ECD with ligands | Descriptor: | (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, Metabotropic glutamate receptor 2, ... | Authors: | Clawson, D.K. | Deposit date: | 2014-12-15 | Release date: | 2015-02-04 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures. J.Med.Chem., 58, 2015
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