5DK1
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6HXU
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![BU of 6hxu by Molmil](/molmil-images/mine/6hxu) | Crystal structure of Human RHOB Q63L in complex with GTP | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Rho-related GTP-binding protein RhoB | Authors: | Soulie, S, Gence, R, Cabantous, S, Lajoie-Mazenc, I, Favre, G, Pedelacq, J.D. | Deposit date: | 2018-10-18 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | A Targeted Protein Degradation Cell-Based Screening for Nanobodies Selective toward the Cellular RHOB GTP-Bound Conformation. Cell Chem Biol, 26, 2019
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6SPS
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![BU of 6sps by Molmil](/molmil-images/mine/6sps) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-09-02 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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6SPX
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![BU of 6spx by Molmil](/molmil-images/mine/6spx) | Structure of protein kinase CK2 catalytic subunit in complex with the CK2beta-competitive bisubstrate inhibitor ARC1502 | Descriptor: | 8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid, ARC1502, Casein kinase II subunit alpha | Authors: | Niefind, K, Schnitzler, A. | Deposit date: | 2019-09-03 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.994 Å) | Cite: | Unexpected CK2 beta-antagonistic functionality of bisubstrate inhibitors targeting protein kinase CK2. Bioorg.Chem., 96, 2020
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6STF
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![BU of 6stf by Molmil](/molmil-images/mine/6stf) | Human Rab8a phosphorylated at Ser111 in complex with GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-8A | Authors: | Vieweg, S, Mulholland, K, Braeuning, B, Kachariya, N, Lai, Y, Toth, R, Sattler, M, Groll, M, Itzen, A, Muqit, M.M.K. | Deposit date: | 2019-09-10 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | PINK1-dependent phosphorylation of Serine111 within the SF3 motif of Rab GTPases impairs effector interactions and LRRK2-mediated phosphorylation at Threonine72. Biochem.J., 477, 2020
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6HFY
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![BU of 6hfy by Molmil](/molmil-images/mine/6hfy) | Influenza A virus N6 neuraminidase complex with DANA (Duck/England/56). | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Salinger, M.T, Hobbs, J.R, Murray, J.W, Laver, W.G, Kuhn, P, Garman, E.F. | Deposit date: | 2018-08-22 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | High Resolution Structures of Viral Neuraminidase with Drugs Bound in the Active Site. (In preparation) To Be Published
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6SVB
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![BU of 6svb by Molmil](/molmil-images/mine/6svb) | Terahertz irradiated structure of bovine trypsin (odd frames of crystal x40) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-18 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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5DPQ
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![BU of 5dpq by Molmil](/molmil-images/mine/5dpq) | Crystal Structure of E72A mutant of domain swapped dimer Human Cellular Retinol Binding Protein | Descriptor: | ACETATE ION, Retinol-binding protein 2 | Authors: | Assar, Z, Nossoni, Z, Wang, W, Geiger, J.H, Borhan, B. | Deposit date: | 2015-09-14 | Release date: | 2016-09-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.775 Å) | Cite: | Domain-Swapped Dimers of Intracellular Lipid-Binding Proteins: Evidence for Ordered Folding Intermediates. Structure, 24, 2016
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3DR9
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![BU of 3dr9 by Molmil](/molmil-images/mine/3dr9) | Increased Distal Histidine Conformational Flexibility in the Deoxy Form of Dehaloperoxidase from Amphitrite ornata | Descriptor: | Dehaloperoxidase A, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Chen, X, de Serrano, V.S, Betts, L, Franzen, S. | Deposit date: | 2008-07-10 | Release date: | 2009-01-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Distal histidine conformational flexibility in dehaloperoxidase from Amphitrite ornata. Acta Crystallogr.,Sect.D, 65, 2009
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6SVJ
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![BU of 6svj by Molmil](/molmil-images/mine/6svj) | Terahertz irradiated structure of bovine trypsin (odd frames of crystal x42) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-18 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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6SVR
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![BU of 6svr by Molmil](/molmil-images/mine/6svr) | Reference structure of bovine trypsin (odd frames of crystal x28) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-18 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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6HBH
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![BU of 6hbh by Molmil](/molmil-images/mine/6hbh) | Echovirus 18 A-particle | Descriptor: | Echovirus 18 capsid protein 1, Echovirus 18 capsid protein 2, Echovirus 18 capsid protein 3 | Authors: | Buchta, D, Fuzik, T, Hrebik, D, Levdansky, Y, Moravcova, J, Plevka, P. | Deposit date: | 2018-08-10 | Release date: | 2019-03-20 | Last modified: | 2019-12-11 | Method: | ELECTRON MICROSCOPY (3.36 Å) | Cite: | Enterovirus particles expel capsid pentamers to enable genome release. Nat Commun, 10, 2019
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5DR6
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![BU of 5dr6 by Molmil](/molmil-images/mine/5dr6) | Aurora A Kinase in Complex with AA30 and JNJ-7706621 in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.534 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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6SWF
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5DR8
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![BU of 5dr8 by Molmil](/molmil-images/mine/5dr8) | Endothiapepsin in complex with fragment 330 | Descriptor: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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6HBW
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6HK2
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![BU of 6hk2 by Molmil](/molmil-images/mine/6hk2) | Crystal structure of ferric R-state human methemoglobin bound to maleimide-deferoxamine bifunctional chelator (DFO) | Descriptor: | 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Cerutti, G, Savino, C, Montemiglio, L.C, Boffi, A. | Deposit date: | 2018-09-05 | Release date: | 2019-09-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Biodistribution PET/CT Study of Hemoglobin-DFO-89Zr Complex in Healthy and Lung Tumor-Bearing Mice. Int J Mol Sci, 21, 2020
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3DV1
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![BU of 3dv1 by Molmil](/molmil-images/mine/3dv1) | Crystal structure of human beta-secretase in complex with NVP-ARV999 | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2008-07-18 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo. Bioorg.Med.Chem.Lett., 19, 2009
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3DSK
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![BU of 3dsk by Molmil](/molmil-images/mine/3dsk) | Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase variant (F137L) (At-AOS(F137L), Cytochrome P450 74A, CYP74A) Complexed with 12R,13S-Vernolic Acid at 1.55 A Resolution | Descriptor: | (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, Cytochrome P450 74A, chloroplast, ... | Authors: | Lee, D.S, Nioche, P, Raman, C.S. | Deposit date: | 2008-07-12 | Release date: | 2008-08-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes Nature, 455, 2008
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6SXW
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![BU of 6sxw by Molmil](/molmil-images/mine/6sxw) | Crystal structure of the first RRM domain of human Zinc finger protein 638 (ZNF638) | Descriptor: | SULFATE ION, Zinc finger protein 638 | Authors: | Newman, J.A, Aitkenhead, H, Wang, D, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2019-09-26 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.751 Å) | Cite: | Crystal structure of the first RRM domain of human Zinc finger protein 638 (ZNF638) To Be Published
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3DXH
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![BU of 3dxh by Molmil](/molmil-images/mine/3dxh) | Ribonuclease A uridine 5' diphosphate complex | Descriptor: | Ribonuclease pancreatic, URIDINE-5'-DIPHOSPHATE | Authors: | Tsirkone, V.G, Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G, Kontou, M. | Deposit date: | 2008-07-24 | Release date: | 2009-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inhibitor design to Ribonuclease A: The binding of two 5'phosphate uridine analogues Acta Crystallogr.,Sect.F, 2009
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6HG5
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![BU of 6hg5 by Molmil](/molmil-images/mine/6hg5) | Influenza A virus N6 neuraminidase complex with Oseltamivir (Duck/England/56). | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Salinger, M.T, Hobbs, J.R, Murray, J.W, Laver, W.G, Kuhn, P, Garman, E.F. | Deposit date: | 2018-08-22 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | High Resolution Structures of Viral Neuraminidase with Drugs Bound in the Active Site. To Be Published
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5E5F
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6HH2
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![BU of 6hh2 by Molmil](/molmil-images/mine/6hh2) | Rab29 small GTPase bound to GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-7L1 | Authors: | Khan, A.R, McGrath, E, Waschbusch, D. | Deposit date: | 2018-08-24 | Release date: | 2019-09-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | LRRK2 binds to the Rab32 subfamily in a GTP-dependent mannerviaits armadillo domain. Small GTPases, 2019
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3DYB
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![BU of 3dyb by Molmil](/molmil-images/mine/3dyb) | proteinase K- digalacturonic acid complex | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Proteinase K, ... | Authors: | Larson, S.B, Day, J.S, McPherson, A, Cudney, R, Nguyen, C, Center for High-Throughput Structural Biology (CHTSB) | Deposit date: | 2008-07-25 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | High-resolution structure of proteinase K cocrystallized with digalacturonic acid. Acta Crystallogr.,Sect.F, 65, 2009
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