5REY
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![BU of 5rey by Molmil](/molmil-images/mine/5rey) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911 | Descriptor: | 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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3D90
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![BU of 3d90 by Molmil](/molmil-images/mine/3d90) | Crystal structure of the human progesterone receptor ligand-binding domain bound to levonorgestrel | Descriptor: | 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE, Progesterone receptor | Authors: | Petit-Topin, I, Turque, N, Ulman, A, Gainer, E, Rafestin-Oblin, M.E, Fagart, J. | Deposit date: | 2008-05-26 | Release date: | 2009-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Met909 plays a key role in the activation of the progesterone receptor and also in the high potency of 13-ethyl progestins Mol.Pharmacol., 75, 2009
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5RFD
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![BU of 5rfd by Molmil](/molmil-images/mine/5rfd) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614 | Descriptor: | 2-[(methylsulfonyl)methyl]-1H-benzimidazole, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFS
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![BU of 5rfs by Molmil](/molmil-images/mine/5rfs) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739 | Descriptor: | 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5D0T
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![BU of 5d0t by Molmil](/molmil-images/mine/5d0t) | Yeast 20S proteasome beta5-D166N mutant in complex with MG132 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2015-08-03 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A unified mechanism for proteolysis and autocatalytic activation in the 20S proteasome. Nat Commun, 7, 2016
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5RGR
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![BU of 5rgr by Molmil](/molmil-images/mine/5rgr) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-04-07 | Release date: | 2020-04-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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1MXW
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![BU of 1mxw by Molmil](/molmil-images/mine/1mxw) | crystal titration experiments (AMPA co-crystals soaked in 1 mM BrW) | Descriptor: | GLUTAMATE RECEPTOR 2, ZINC ION | Authors: | Jin, R, Gouaux, E. | Deposit date: | 2002-10-03 | Release date: | 2003-06-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the function, conformational plasticity, and dimer-dimer contacts of the GluR2 ligand-binding core: studies of 5-substituted willardiines and GluR2 S1S2 in the crystal. Biochemistry, 42, 2003
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4K0O
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![BU of 4k0o by Molmil](/molmil-images/mine/4k0o) | F17b-G lectin domain with bound GlcNAc(beta1-3)Gal | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-methyl beta-D-galactopyranoside, F17b-G fimbrial adhesin, NICKEL (II) ION, ... | Authors: | Buts, L, Loris, R, Bouckaert, J, Moonens, K. | Deposit date: | 2013-04-04 | Release date: | 2013-04-17 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Sampling of Glycan Interaction Profiles Reveals Mucosal Receptors for Fimbrial Adhesins of Enterotoxigenic Escherichia coli Biology (Basel), 2, 2013
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4FX9
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![BU of 4fx9 by Molmil](/molmil-images/mine/4fx9) | Structure of the Pyrococcus horikoshii CoA persulfide/polysulfide reductase | Descriptor: | COENZYME A, Coenzyme A disulfide reductase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Herwald, S, Lopez, K.M, Crane III, E.J, Sazinsky, M.H. | Deposit date: | 2012-07-02 | Release date: | 2013-04-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and substrate specificity of the pyrococcal coenzyme A disulfide reductases/polysulfide reductases (CoADR/Psr): implications for S(0)-based respiration and a sulfur-dependent antioxidant system in Pyrococcus. Biochemistry, 52, 2013
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3V8S
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![BU of 3v8s by Molmil](/molmil-images/mine/3v8s) | |
5K64
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![BU of 5k64 by Molmil](/molmil-images/mine/5k64) | Crystal structure of VEGF binding IgG1-Fc (Fcab 448) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Humm, A, Lobner, E, Kitzmuller, M, Mlynek, G, Obinger, C, Djinovic-Carugo, K. | Deposit date: | 2016-05-24 | Release date: | 2017-09-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Two-faced Fcab prevents polymerization with VEGF and reveals thermodynamics and the 2.15 angstrom crystal structure of the complex. MAbs, 9, 2017
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5K7T
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![BU of 5k7t by Molmil](/molmil-images/mine/5k7t) | MicroED structure of thermolysin at 2.5 A resolution | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, ISOPROPYL ALCOHOL, ... | Authors: | de la Cruz, M.J, Hattne, J, Shi, D, Seidler, P, Rodriguez, J, Reyes, F.E, Sawaya, M.R, Cascio, D, Eisenberg, D, Gonen, T. | Deposit date: | 2016-05-26 | Release date: | 2017-04-05 | Last modified: | 2024-02-28 | Method: | ELECTRON CRYSTALLOGRAPHY (2.5 Å) | Cite: | Atomic-resolution structures from fragmented protein crystals with the cryoEM method MicroED. Nat. Methods, 14, 2017
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3DEQ
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![BU of 3deq by Molmil](/molmil-images/mine/3deq) | Crystal structure of dipeptide epimerase from Thermotoga maritima complexed with L-Ala-L-Leu dipeptide | Descriptor: | ALANINE, LEUCINE, MAGNESIUM ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Imker, H.J, Gerlt, J.A, Almo, S.C. | Deposit date: | 2008-06-10 | Release date: | 2008-11-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a dipeptide epimerase enzymatic function guided by homology modeling and virtual screening. Structure, 16, 2008
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3Q8K
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![BU of 3q8k by Molmil](/molmil-images/mine/3q8k) | Crystal Structure of Human Flap Endonuclease FEN1 (WT) in complex with product 5'-flap DNA, SM3+, and K+ | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(*AP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*T)-3'), DNA (5'-D(P*TP*GP*AP*GP*GP*CP*AP*GP*AP*GP*T)-3'), ... | Authors: | Tsutakawa, S.E, Classen, S, Chapados, B.R, Arvai, A, Finger, D.L, Guenther, G, Tomlinson, C.G, Thompson, P, Sarker, A.H, Shen, B, Cooper, P.K, Grasby, J.A, Tainer, J.A. | Deposit date: | 2011-01-06 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2001 Å) | Cite: | Human Flap Endonuclease Structures, DNA Double-Base Flipping, and a Unified Understanding of the FEN1 Superfamily. Cell(Cambridge,Mass.), 145, 2011
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1S6F
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![BU of 1s6f by Molmil](/molmil-images/mine/1s6f) | PORCINE TRYPSIN COVALENT COMPLEX WITH BORATE AND GUANIDINE-3 INHIBITOR | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, SULFATE ION, ... | Authors: | Transue, T.R, Krahn, J.M, Gabel, S.A, Derose, E.F, London, R.E. | Deposit date: | 2004-01-23 | Release date: | 2004-03-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray and NMR characterization of covalent complexes of trypsin, borate, and alcohols. Biochemistry, 43, 2004
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2YAD
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![BU of 2yad by Molmil](/molmil-images/mine/2yad) | BRICHOS domain of Surfactant protein C precursor protein | Descriptor: | SURFACTANT PROTEIN C BRICHOS DOMAIN | Authors: | Askarieh, G, Siponen, M.I, Willander, H, Landreh, M, Westermark, P, Nordling, K, Keranen, H, Hermansson, E, Hamvas, A, Nogee, L.M, Bergman, T, Saenz, A, Casals, C, Aqvist, J, Jornvall, H, Presto, J, Johansson, J, Arrowsmith, C.H, Bountra, C, Collins, R, Edwards, A.M, Ekblad, T, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kol, S, Kotenyova, T, Kouznetsova, E, Moche, M, Nyman, T, Nordlund, P, Persson, C, Schuler, H, Thorsell, A.G, Tresaugues, L, van den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Berglund, H, Knight, S.D. | Deposit date: | 2011-02-18 | Release date: | 2012-02-15 | Last modified: | 2014-08-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | High Resolution Structure of a Bricos Domain and its Implications for Anti-Amyloid Chaperone Activity on Lung Surgactant Protein C. Proc.Natl.Acad.Sci.USA, 109, 2012
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5KBT
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![BU of 5kbt by Molmil](/molmil-images/mine/5kbt) | Cryo-EM structure of GluA2-1xSTZ complex at 6.4 Angstrom resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2,Voltage-dependent calcium channel gamma-2 subunit, {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid | Authors: | Twomey, E.C, Yelshanskaya, M.V, Grassucci, R.A, Frank, J, Sobolevsky, A.I. | Deposit date: | 2016-06-03 | Release date: | 2016-07-13 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (6.4 Å) | Cite: | Elucidation of AMPA receptor-stargazin complexes by cryo-electron microscopy. Science, 353, 2016
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5DR9
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![BU of 5dr9 by Molmil](/molmil-images/mine/5dr9) | Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)-6-chloroquinoline-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: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.47 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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1SNK
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![BU of 1snk by Molmil](/molmil-images/mine/1snk) | Cathepsin K complexed with carbamate derivatized norleucine aldehyde | Descriptor: | Cathepsin K, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE, SULFATE ION | Authors: | Boros, E.E, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Thompson, J.B, Willard Jr, D.H, Wright, L.L. | Deposit date: | 2004-03-11 | Release date: | 2004-06-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors Bioorg.Med.Chem.Lett., 14, 2004
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5DPV
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![BU of 5dpv by Molmil](/molmil-images/mine/5dpv) | Aurora A Kinase in Complex with AA35 and JNJ-7706621 in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-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: | 2015-09-14 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.285 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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1DLJ
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![BU of 1dlj by Molmil](/molmil-images/mine/1dlj) | THE FIRST STRUCTURE OF UDP-GLUCOSE DEHYDROGENASE (UDPGDH) REVEALS THE CATALYTIC RESIDUES NECESSARY FOR THE TWO-FOLD OXIDATION | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, SULFATE ION, ... | Authors: | Campbell, R.E, Mosimann, S.C, van de Rijn, I, Tanner, M.E, Strynadka, N.C.J. | Deposit date: | 1999-12-09 | Release date: | 2000-05-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The first structure of UDP-glucose dehydrogenase reveals the catalytic residues necessary for the two-fold oxidation. Biochemistry, 39, 2000
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5DT0
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![BU of 5dt0 by Molmil](/molmil-images/mine/5dt0) | Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 | Descriptor: | 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: | 2015-09-17 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 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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5XB6
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![BU of 5xb6 by Molmil](/molmil-images/mine/5xb6) | |
5KHJ
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![BU of 5khj by Molmil](/molmil-images/mine/5khj) | HCN2 CNBD in complex with uridine-3', 5'-cyclic monophosphate (cUMP) | Descriptor: | Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2, Uridine-3',5'-cyclic monophosphate | Authors: | Ng, L.C.T, Putrenko, I, Baronas, V, Van Petegem, F, Accili, E.A. | Deposit date: | 2016-06-14 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Cyclic Purine and Pyrimidine Nucleotides Bind to the HCN2 Ion Channel and Variably Promote C-Terminal Domain Interactions and Opening. Structure, 24, 2016
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3GLU
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![BU of 3glu by Molmil](/molmil-images/mine/3glu) | Crystal Structure of Human SIRT3 with AceCS2 peptide | Descriptor: | Acetyl-coenzyme A synthetase 2-like, mitochondrial, NAD-dependent deacetylase sirtuin-3, ... | Authors: | Jin, L, Wei, W, Jiang, Y, Peng, H, Cai, J, Mao, C, Dai, H, Bemis, J.E, Jirousek, M.R, Milne, J.C, Westphal, C.H, Perni, R.B. | Deposit date: | 2009-03-12 | Release date: | 2009-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structures of Human SIRT3 Displaying Substrate-induced Conformational Changes. J.Biol.Chem., 284, 2009
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