4AQJ
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![BU of 4aqj by Molmil](/molmil-images/mine/4aqj) | Structure of human S100A7 D24G bound to zinc and calcium | Descriptor: | CALCIUM ION, CHLORIDE ION, PROTEIN S100-A7, ... | Authors: | Murray, J.I, Tonkin, M.L, Whiting, A.L, Peng, F, Farnell, B, Hof, F, Boulanger, M.J. | Deposit date: | 2012-04-17 | Release date: | 2012-10-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Characterization of S100A15 Reveals a Novel Zinc Coordination Site Among S100 Proteins and Altered Surface Chemistry with Functional Implications for Receptor Binding. Bmc Struct.Biol., 12, 2012
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5T7M
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![BU of 5t7m by Molmil](/molmil-images/mine/5t7m) | LIGAND BINDING DOMAIN OF PSEUDOMONAS AERUGINOSA PAO1 AMINO ACID CHEMORECEPTOR PCTA IN COMPLEX WITH L-TRP | Descriptor: | ACETATE ION, Chemotaxis protein, SODIUM ION, ... | Authors: | Gavira, J.A, Rico-Jimenez, M, Ortega, A, Conejero-Muriel, M, Zhulin, I, Krell, T. | Deposit date: | 2016-09-05 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | How Bacterial Chemoreceptors Evolve Novel Ligand Specificities Mbio, 2020
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4NRC
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![BU of 4nrc by Molmil](/molmil-images/mine/4nrc) | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-3 N01186 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, ... | Authors: | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
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4NYW
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![BU of 4nyw by Molmil](/molmil-images/mine/4nyw) | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | Descriptor: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-12-11 | Release date: | 2014-01-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand TO BE PUBLISHED
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5VYK
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![BU of 5vyk by Molmil](/molmil-images/mine/5vyk) | Crystal structure of the BRS domain of BRAF in complex with the CC-SAM domain of KSR1 | Descriptor: | Chimera protein of BRS domain of BRAF and CC-SAM domain of KSR1,Serine/threonine-protein kinase B-raf, GLYCEROL | Authors: | Maisonneuve, P, Kurinov, I, Marullo, S.A, Lavoie, H, Thevakumaran, N, Sahmi, M, Jin, T, Therrien, M, SIcheri, F. | Deposit date: | 2017-05-25 | Release date: | 2018-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | MEK drives BRAF activation through allosteric control of KSR proteins. Nature, 554, 2018
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4NCS
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![BU of 4ncs by Molmil](/molmil-images/mine/4ncs) | Human sialidase 2 in complex with 2,3-difluorosialic acid (covalent intermediate) | Descriptor: | (2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, PHOSPHATE ION, Sialidase-2 | Authors: | Buchini, S, Gallat, F.-X, Greig, I.R, Kim, J.-H, Wakatsuki, S, Chavas, L.M.G, Withers, S.G. | Deposit date: | 2013-10-25 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Tuning mechanism-based inactivators of neuraminidases: mechanistic and structural insights. Angew.Chem.Int.Ed.Engl., 53, 2014
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4MBR
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![BU of 4mbr by Molmil](/molmil-images/mine/4mbr) | 3.65 Angstrom Crystal Structure of Serine-rich Repeat Protein (Srr2) from Streptococcus agalactiae | Descriptor: | Serine-rich repeat protein 2 | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Seo, H.S, Seepersaud, R, Doran, K.S, Iverson, T.M, Sullam, P.M, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-08-19 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Characterization of Fibrinogen Binding by Glycoproteins Srr1 and Srr2 of Streptococcus agalactiae. J.Biol.Chem., 288, 2013
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5VYB
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![BU of 5vyb by Molmil](/molmil-images/mine/5vyb) | Structure of the carbohydrate recognition domain of Dectin-2 complexed with a mammalian-type high mannose Man9GlcNAc2 oligosaccharide | Descriptor: | C-type lectin domain family 6 member A, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Feinberg, H, Jegouzo, S.A.F, Rex, M.J, Drickamer, K, Taylor, M.E, Weis, W.I. | Deposit date: | 2017-05-24 | Release date: | 2017-07-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mechanism of pathogen recognition by human dectin-2. J. Biol. Chem., 292, 2017
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4CAV
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![BU of 4cav by Molmil](/molmil-images/mine/4cav) | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a benzofuran ligand R0-09-4879 | Descriptor: | 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine, CHLORIDE ION, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ... | Authors: | Robinson, D.A, Fang, W, Raimi, O.G, Blair, D.E, Harrison, J, Ruda, G.F, Lockhart, D.E.A, Torrie, L.S, Wyatt, P.G, Gilbert, I.H, Van Aalten, D.M.F. | Deposit date: | 2013-10-09 | Release date: | 2014-09-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus. Acs Chem.Biol., 10, 2015
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4BVV
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![BU of 4bvv by Molmil](/molmil-images/mine/4bvv) | Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. | Descriptor: | 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, APOLIPOPROTEIN(A), SULFATE ION | Authors: | Sandmark, J, Althage, M, Andersson, G.M.K, Antonsson, T, Blaho, S, Bodin, C, Bostrom, J, Chen, Y, Dahlen, A, Eriksson, P.O, Evertsson, E, Fex, T, Fjellstrom, O, Gustafsson, D, Hallberg, C, Hicks, R, Jarkvist, E, Johansson, C, Kalies, I, Kang, D, Svalstedt Karlsson, B, Kartberg, F, Legnehed, A, Lindqvist, A.M, Martinsson, S.A, Moberg, A, Petersson, A.U, Ridderstrom, M, Thelin, A, Tigerstrom, A, Vinblad, J, Xu, B, Knecht, W. | Deposit date: | 2013-06-28 | Release date: | 2014-07-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A) To be Published
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5TKW
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![BU of 5tkw by Molmil](/molmil-images/mine/5tkw) | 1.35 Angstrom Resolution Crystal Structure of a Pullulanase-specific Type II Secretion System Integral Cytoplasmic Membrane Protein GspL (N-terminal fragment; residues 1-237) from Klebsiella pneumoniae. | Descriptor: | FORMIC ACID, Type II secretion system protein L | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2016-10-09 | Release date: | 2016-10-19 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | 1.35 Angstrom Resolution Crystal Structure of a Pullulanase-specific Type II Secretion System Integral Cytoplasmic Membrane Protein GspL (N-terminal fragment; residues 1-237) from Klebsiella pneumoniae. To Be Published
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5TNO
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![BU of 5tno by Molmil](/molmil-images/mine/5tno) | Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Coagulation factor IX, SODIUM ION, ... | Authors: | Sakurada, I, Endo, T, Hikita, K, Hirabayashi, T, Hosaka, Y, Kato, Y, Maeda, Y, Matsumoto, S, Mizuno, T, Nagasue, H, Nishimura, T, Shimada, S, Shinozaki, M, Taguchi, K, Takeuchi, K, Yokoyama, T, Hruza, A, Reichert, P, Zhang, T, Wood, H.B, Nakao, K, Furusako, S. | Deposit date: | 2016-10-14 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5TNT
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![BU of 5tnt by Molmil](/molmil-images/mine/5tnt) | Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Coagulation factor IX, N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide, ... | Authors: | Sakurada, I, Endo, T, Hikita, K, Hirabayashi, T, Hosaka, Y, Kato, Y, Maeda, Y, Matsumoto, S, Mizuno, T, Nagasue, A, Nishimura, T, Shimada, S, Shinozaki, M, Taguchi, K, Takeuchi, K, Yokoyama, T, Hruza, A, Reichert, P, Zhang, T, Wood, H.B, Nakao, K, Furusako, S. | Deposit date: | 2016-10-14 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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3R92
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![BU of 3r92 by Molmil](/molmil-images/mine/3r92) | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. | Descriptor: | (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E.M, Levin, J.I. | Deposit date: | 2011-03-24 | Release date: | 2011-06-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5801 Å) | Cite: | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. Bioorg.Med.Chem.Lett., 21, 2011
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5TMD
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![BU of 5tmd by Molmil](/molmil-images/mine/5tmd) | Crystal structure of Os79 from O. sativa in complex with U2F and trichothecene. | Descriptor: | Glycosyltransferase, Os79, URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE, ... | Authors: | Wetterhorn, K, Newmister, S.A, Caniza, R.K, Busman, M, McCormick, S.P, Berthiller, F, Adam, G, Rayment, I. | Deposit date: | 2016-10-12 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Crystal Structure of Os79 (Os04g0206600) from Oryza sativa: A UDP-glucosyltransferase Involved in the Detoxification of Deoxynivalenol. Biochemistry, 55, 2016
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4LZF
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![BU of 4lzf by Molmil](/molmil-images/mine/4lzf) | A novel domain in the microcephaly protein CPAP suggests a role in centriole architecture | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Centrosomal P4.1-associated protein, SCL-interrupting locus protein homolog, ... | Authors: | Hatzopoulos, G.N, Erat, M.C, Cutts, E, Rogala, K, Slatter, L, Stansfeld, P.J, Vakonakis, I. | Deposit date: | 2013-07-31 | Release date: | 2013-09-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural analysis of the G-box domain of the microcephaly protein CPAP suggests a role in centriole architecture. Structure, 21, 2013
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4EWA
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![BU of 4ewa by Molmil](/molmil-images/mine/4ewa) | Study on structure and function relationships in human Pirin with Fe ion | Descriptor: | FE (III) ION, Pirin | Authors: | Liu, F, Rehmani, I, Chen, L, Fu, R, Serrano, V, Wilson, D.W, Liu, A. | Deposit date: | 2012-04-26 | Release date: | 2013-05-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Pirin is an iron-dependent redox regulator of NF-kappa B. Proc.Natl.Acad.Sci.USA, 110, 2013
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3RFM
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![BU of 3rfm by Molmil](/molmil-images/mine/3rfm) | Thermostabilised adenosine A2A receptor in complex with caffeine | Descriptor: | Adenosine receptor A2a, CAFFEINE | Authors: | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Hollenstein, K, Tehan, B, Hurrell, E, Bennett, K, Congreve, M, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | Deposit date: | 2011-04-06 | Release date: | 2011-09-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.598 Å) | Cite: | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine Structure, 19, 2011
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4AN3
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![BU of 4an3 by Molmil](/molmil-images/mine/4an3) | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, ... | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | Deposit date: | 2012-03-15 | Release date: | 2012-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973) Acs Med.Chem.Lett., 3, 2012
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5W3Q
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![BU of 5w3q by Molmil](/molmil-images/mine/5w3q) | L28F E.coli DHFR in complex with NADPH | Descriptor: | CALCIUM ION, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Oyen, D, Wright, P.E, Wilson, I.A. | Deposit date: | 2017-06-08 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.401 Å) | Cite: | Defining the Structural Basis for Allosteric Product Release from E. coli Dihydrofolate Reductase Using NMR Relaxation Dispersion. J. Am. Chem. Soc., 139, 2017
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4ETE
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![BU of 4ete by Molmil](/molmil-images/mine/4ete) | Lysozyme, room-temperature, rotating anode, 0.0021 MGy | Descriptor: | CHLORIDE ION, Lysozyme C | Authors: | Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I. | Deposit date: | 2012-04-24 | Release date: | 2012-06-13 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.905 Å) | Cite: | High-resolution protein structure determination by serial femtosecond crystallography. Science, 337, 2012
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4NCQ
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![BU of 4ncq by Molmil](/molmil-images/mine/4ncq) | Crystal structure of NiSOD H1A mutant | Descriptor: | Superoxide dismutase [Ni] | Authors: | Guce, A.I, Garman, S.C. | Deposit date: | 2013-10-24 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Nickel superoxide dismutase: structural and functional roles of His1 and its H-bonding network. Biochemistry, 54, 2015
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4EUY
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![BU of 4euy by Molmil](/molmil-images/mine/4euy) | Crystal structure of thioredoxin-like protein BCE_0499 from Bacillus cereus ATCC 10987 | Descriptor: | Uncharacterized protein | Authors: | Shabalin, I.G, Kagan, O, Chruszcz, M, Grabowski, M, Savchenko, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-04-25 | Release date: | 2012-05-16 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of thioredoxin-like protein BCE_0499 from
Bacillus cereus To be Published
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4NX9
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![BU of 4nx9 by Molmil](/molmil-images/mine/4nx9) | Crystal structure of Pseudomonas aeruginosa flagellin FliC | Descriptor: | Flagellin | Authors: | Song, W.S, Yoon, S.I. | Deposit date: | 2013-12-09 | Release date: | 2014-01-29 | Last modified: | 2014-03-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of FliC flagellin from Pseudomonas aeruginosa and its implication in TLR5 binding and formation of the flagellar filament Biochem.Biophys.Res.Commun., 444, 2014
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4F0G
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![BU of 4f0g by Molmil](/molmil-images/mine/4f0g) | |