6HPZ
 
 | | Crystal structure of ENL (MLLT1) in complex with acetyllysine | | Descriptor: | 1,2-ETHANEDIOL, N(6)-ACETYLLYSINE, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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7RXS
 | | Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7AYN
 | | Crystal structure of the lectin domain of the FimH variant Arg98Ala, in complex with Methyl 3-chloro-4-D-mannopyranosyloxy-3-biphenylcarboxylate | | Descriptor: | 1,2-ETHANEDIOL, Type 1 fimbrin D-mannose specific adhesin, methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate | | Authors: | Jakob, R.P, Tomasic, T, Rabbani, S, Reisner, A, Jakopin, Z, Maier, T, Ernst, B, Anderluh, M. | | Deposit date: | 2020-11-12 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Does targeting Arg98 of FimH lead to high affinity antagonists?
Eur.J.Med.Chem., 211, 2020
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5IPK
 | | Structure of the R432A variant of Adeno-associated virus type 2 VLP | | Descriptor: | Capsid protein VP1 | | Authors: | Drouin, L.M, Lins, B, Janssen, M.E, Bennet, A, Chipman, P, McKenna, R, Chen, W, Muzyczka, N, Cardone, G, Baker, T.S, Agbandje-McKenna, M. | | Deposit date: | 2016-03-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Cryo-electron Microscopy Reconstruction and Stability Studies of the Wild Type and the R432A Variant of Adeno-associated Virus Type 2 Reveal that Capsid Structural Stability Is a Major Factor in Genome Packaging.
J.Virol., 90, 2016
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7RXR
 | | Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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5FHZ
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6C44
 | | Zika virus capsid protein | | Descriptor: | Capsid protein | | Authors: | Morando, M.A, Barbosa, G.M, Cruz-Oliveira, C, Da Poian, A.T, Almeida, F.C.L. | | Deposit date: | 2018-01-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Dynamics of Zika Virus Capsid Protein in Solution: The Properties and Exposure of the Hydrophobic Cleft Are Controlled by the alpha-Helix 1 Sequence.
Biochemistry, 58, 2019
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4EMX
 | | Crystal structure analysis of Human Serum Albumin in complex with chloride anions at cryogenic temperature | | Descriptor: | CHLORIDE ION, Serum albumin | | Authors: | Botti, H, Bonilla, L, Trajtenberg, F, Radi, R, Buschiazzo, A. | | Deposit date: | 2012-04-12 | | Release date: | 2012-04-25 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | New insights on B factors in crystal structure analysis and crystallographic model refinement
to be published
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8CIO
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6RVF
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-phenyl | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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7AFU
 | | The structure of Artemis variant H33A | | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-20 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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3RWI
 | | Rhesus macaque MHC class I molecule Mamu-B*17-GW10 | | Descriptor: | Beta-2-microglobulin, Major histocompatibility complex class I, Vif GW10 peptide from Virion infectivity factor | | Authors: | Wu, Y, Gao, F, Liu, J, Qi, J.X, Price, D.A, Gao, G.F. | | Deposit date: | 2011-05-09 | | Release date: | 2012-03-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.009 Å) | | Cite: | Structural basis of diverse peptide accommodation by the rhesus macaque MHC class I molecule Mamu-B*17: insights into immune protection from simian immunodeficiency virus
J.Immunol., 187, 2011
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5V76
 | | Structure of Haliangium ochraceum BMC-T HO-3341 | | Descriptor: | GLYCEROL, Microcompartments protein | | Authors: | Sutter, M, Paasch, B, Zarzycki, J, Aussignargues, C, Kerfeld, C.A. | | Deposit date: | 2017-03-17 | | Release date: | 2017-06-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Assembly principles and structure of a 6.5-MDa bacterial microcompartment shell.
Science, 356, 2017
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6CBT
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6HAP
 | | Adenylate kinase | | Descriptor: | Adenylate kinase, BIS(ADENOSINE)-5'-PENTAPHOSPHATE | | Authors: | Kantaev, R, Inbal, R, Goldenzweig, A, Barak, Y, Dym, O, Peleg, Y, Albek, S, Fleishman, S.J, Haran, G. | | Deposit date: | 2018-08-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Manipulating the Folding Landscape of a Multidomain Protein.
J.Phys.Chem.B, 122, 2018
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8CDB
 | | Proulilysin E229A structure | | Descriptor: | CALCIUM ION, Ulilysin, ZINC ION | | Authors: | Rodriguez-Banqueri, A, Eckhard, U, Gomis-Ruth, F.X. | | Deposit date: | 2023-01-30 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Structural insights into latency of the metallopeptidase ulilysin (lysargiNase) and its unexpected inhibition by a sulfonyl-fluoride inhibitor of serine peptidases.
Dalton Trans, 52, 2023
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5LCZ
 | | Chimeric GST | | Descriptor: | GLUTATHIONE, Glutathione S-transferase A1,Glutathione S-transferase alpha-2,Glutathione S-transferase A1,Glutathione S-transferase alpha-2,Glutathione S-transferase A1 | | Authors: | Axarli, A, Muleta, A.W, Chronopoulou, E.G, Papageorgiou, A.C, Labrou, N.E. | | Deposit date: | 2016-06-23 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.325 Å) | | Cite: | Directed evolution of glutathione transferases towards a selective glutathione-binding site and improved oxidative stability.
Biochim. Biophys. Acta, 1861, 2017
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7S1Q
 | | PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (Compound 9) | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | Deposit date: | 2021-09-02 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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6HI1
 | | PI3 Kinase Delta in complex with 3[6(morpholin4yl)pyridin2yl]phenol | | Descriptor: | 3-(6-morpholin-4-ylpyridin-2-yl)phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Convery, M.A, Summers, D, Peace, S. | | Deposit date: | 2018-08-29 | | Release date: | 2019-09-11 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
To be published
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8VK3
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7AKX
 | | Crystal structure of the viral rhodopsin OLPVR1 in P1 space group | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, OLEIC ACID, ... | | Authors: | Kovalev, K, Zabelskii, D, Alekseev, A, Astashkin, R, Gordeliy, V. | | Deposit date: | 2020-10-02 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Viral rhodopsins 1 are an unique family of light-gated cation channels.
Nat Commun, 11, 2020
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8C18
 | | Solution structure of carotenoid-binding protein AstaPo1 in complex with astaxanthin | | Descriptor: | ASTAXANTHIN, Astaxanthin binding fasciclin family protein | | Authors: | Kornilov, F.D, Savitskaya, A.G, Slonimskiy, Y.B, Goncharuk, S.A, Sluchanko, N.N, Mineev, K.S. | | Deposit date: | 2022-12-20 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Structural basis for the ligand promiscuity of the neofunctionalized, carotenoid-binding fasciclin domain protein AstaP.
Commun Biol, 6, 2023
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4ZHP
 | | The crystal structure of Potato ferredoxin I with 2Fe-2S cluster | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, Potato Ferredoxin I | | Authors: | Grinter, R, Josts, I, Roszak, A.W, Cogdell, R.J, Walker, D. | | Deposit date: | 2015-04-26 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure of the bacterial plant-ferredoxin receptor FusA.
Nat Commun, 7, 2016
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5UL1
 | | The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR | | Descriptor: | 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | | Deposit date: | 2017-01-23 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
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2V0S
 | | crystal structure of a hairpin exchange variant (LR1) of the targeting LINE-1 retrotransposon endonuclease | | Descriptor: | GLYCEROL, LR1, MANGANESE (II) ION, ... | | Authors: | Repanas, K, Zingler, N, Layer, L.E, Schumann, G.G, Perrakis, A, Weichenrieder, O. | | Deposit date: | 2007-05-17 | | Release date: | 2007-07-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Determinants for DNA Target Structure Selectivity of the Human Line-1 Retrotransposon Endonuclease.
Nucleic Acids Res., 35, 2007
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