5N13
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![BU of 5n13 by Molmil](/molmil-images/mine/5n13) | Second Bromodomain (BD2) from Candida albicans Bdf1 in the unbound form | Descriptor: | Bromodomain-containing factor 1, GLYCEROL | Authors: | Mietton, F, Ferri, E, Champlebouxm, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | Deposit date: | 2017-02-04 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun, 8, 2017
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5N17
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![BU of 5n17 by Molmil](/molmil-images/mine/5n17) | First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 3) | Descriptor: | (2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide, Bromodomain-containing factor 1, SULFATE ION | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvon, M, d'Enfer, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | Deposit date: | 2017-02-05 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun, 8, 2017
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5N2H
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![BU of 5n2h by Molmil](/molmil-images/mine/5n2h) | Structure of the E9 DNA polymerase exonuclease deficient mutant (D166A+E168A) from vaccinia virus | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tarbouriech, N, Burmeister, W.P, Iseni, F. | Deposit date: | 2017-02-07 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The vaccinia virus DNA polymerase structure provides insights into the mode of processivity factor binding. Nat Commun, 8, 2017
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5N87
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![BU of 5n87 by Molmil](/molmil-images/mine/5n87) | TTK kinase domain in complex with NTRC 0066-0 | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, Dual specificity protein kinase TTK, SODIUM ION, ... | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-23 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
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3ULJ
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![BU of 3ulj by Molmil](/molmil-images/mine/3ulj) | Crystal structure of apo Lin28B cold shock domain | Descriptor: | ACETATE ION, GLYCEROL, Lin28b, ... | Authors: | Mayr, F, Schuetz, A, Doege, N, Heinemann, U. | Deposit date: | 2011-11-10 | Release date: | 2012-08-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | The Lin28 cold-shock domain remodels pre-let-7 microRNA. Nucleic Acids Res., 40, 2012
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5NBA
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![BU of 5nba by Molmil](/molmil-images/mine/5nba) | Complement factor D in complex with the inhibitor (2S,4R)-4-Fluoro-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] | Descriptor: | (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N. | Deposit date: | 2017-03-01 | Release date: | 2017-06-28 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem., 60, 2017
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5NM5
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![BU of 5nm5 by Molmil](/molmil-images/mine/5nm5) | Tubulin Darpin room-temperature structure in complex with Colchicine determined by serial millisecond crystallography | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | Deposit date: | 2017-04-05 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons. Nat Commun, 8, 2017
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5NMA
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![BU of 5nma by Molmil](/molmil-images/mine/5nma) | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2017-04-05 | Release date: | 2017-05-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain. Eur J Med Chem, 134, 2017
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5N15
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![BU of 5n15 by Molmil](/molmil-images/mine/5n15) | First Bromodomain (BD1) from Candida albicans Bdf1 in the unbound form | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bromodomain-containing factor 1, GLYCEROL, ... | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | Deposit date: | 2017-02-05 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun, 8, 2017
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5NO3
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![BU of 5no3 by Molmil](/molmil-images/mine/5no3) | RsgA-GDPNP bound to the 30S ribosomal subunit (RsgA assembly intermediate without uS3) | Descriptor: | 16S ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | Lopez-Alonso, J.P, Kaminishi, T, Kikuchi, T, Hirata, Y, Iturrioz, I, Dhimole, N, Schedlbauer, A, Hase, Y, Goto, S, Kurita, D, Muto, A, Zhou, S, Naoe, C, Mills, D.J, Gil-Carton, D, Takemoto, C, Himeno, H, Fucini, P, Connell, S.R. | Deposit date: | 2017-04-10 | Release date: | 2017-05-31 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (5.16 Å) | Cite: | RsgA couples the maturation state of the 30S ribosomal decoding center to activation of its GTPase pocket. Nucleic Acids Res., 45, 2017
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5NQU
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![BU of 5nqu by Molmil](/molmil-images/mine/5nqu) | Tubulin Darpin cryo structure | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | Deposit date: | 2017-04-21 | Release date: | 2017-09-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons. Nat Commun, 8, 2017
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5N2L
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![BU of 5n2l by Molmil](/molmil-images/mine/5n2l) | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, SULFATE ION, ... | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-07 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue To Be Published
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3UMW
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![BU of 3umw by Molmil](/molmil-images/mine/3umw) | Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one | Descriptor: | (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one, GLYCEROL, Proto-oncogene serine/threonine-protein kinase pim-1, ... | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | Deposit date: | 2011-11-14 | Release date: | 2012-10-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Rational evolution of a novel type of potent and selective proviral integration site in Moloney murine leukemia virus kinase 1 (PIM1) inhibitor from a screening-hit compound. J.Med.Chem., 55, 2012
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5N9T
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![BU of 5n9t by Molmil](/molmil-images/mine/5n9t) | Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor | Descriptor: | 3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one, GLYCEROL, SULFATE ION, ... | Authors: | Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, J, Arkoudis, E, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H. | Deposit date: | 2017-02-27 | Release date: | 2017-12-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery and characterization of highly potent and selective allosteric USP7 inhibitors. Nat. Chem. Biol., 14, 2018
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5NA2
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![BU of 5na2 by Molmil](/molmil-images/mine/5na2) | Crystal structure of the full-length Feline Immunodeficiency Virus capsid protein unveils original features | Descriptor: | Capsid protein (p24), GLYCEROL | Authors: | Folio, C, Sierra, N, Dujardin, M, Alvarez, G, Guillon, C. | Deposit date: | 2017-02-27 | Release date: | 2017-11-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Crystal Structure of the Full-Length Feline Immunodeficiency Virus Capsid Protein Shows an N-Terminal beta-Hairpin in the Absence of N-Terminal Proline. Viruses, 9, 2017
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5NAD
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![BU of 5nad by Molmil](/molmil-images/mine/5nad) | TTK kinase domain in complex with BAY 1217389 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Uitdehaag, J.C.M, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-27 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
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5N18
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![BU of 5n18 by Molmil](/molmil-images/mine/5n18) | Second Bromodomain (BD2) from Candida albicans Bdf1 bound to an imidazopyridine (compound 2) | Descriptor: | 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol, Bromodomain-containing factor 1, GLYCEROL | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | Deposit date: | 2017-02-05 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun, 8, 2017
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5NO8
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![BU of 5no8 by Molmil](/molmil-images/mine/5no8) | Polysaccharide Lyase BACCELL_00875 | Descriptor: | BACCELL_00875, GLYCEROL | Authors: | Cartmell, A, Munoz-Munoz, J, Terrapon, N, Basle, A, Henrissat, B, Gilbert, H.J. | Deposit date: | 2017-04-11 | Release date: | 2017-06-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An evolutionarily distinct family of polysaccharide lyases removes rhamnose capping of complex arabinogalactan proteins. J. Biol. Chem., 292, 2017
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5N2G
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![BU of 5n2g by Molmil](/molmil-images/mine/5n2g) | Structure of the E9 DNA polymerase from vaccinia virus in complex with manganese | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tarbouriech, N, Burmeister, W.P, Iseni, F. | Deposit date: | 2017-02-07 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | The vaccinia virus DNA polymerase structure provides insights into the mode of processivity factor binding. Nat Commun, 8, 2017
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5N2S
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![BU of 5n2s by Molmil](/molmil-images/mine/5n2s) | Crystal structure of stabilized A1 receptor in complex with PSB36 at 3.3A resolution | Descriptor: | 1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione, SULFATE ION, Soluble cytochrome b562,Adenosine receptor A1 | Authors: | Cheng, R.K.Y, Segala, E, Robertson, N, Deflorian, F, Dore, A.S, Errey, J.C, Fiez-Vandal, C, Marshall, F.H, Cooke, R.M. | Deposit date: | 2017-02-08 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.303 Å) | Cite: | Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity. Structure, 25, 2017
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5MYP
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![BU of 5myp by Molmil](/molmil-images/mine/5myp) | Structure of apo-TbALDH3 | Descriptor: | Aldehyde dehydrogenase, GLYCEROL | Authors: | Zoltner, M, Zhang, N, Horn, D, Field, M.C. | Deposit date: | 2017-01-27 | Release date: | 2017-04-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Activation of an anti-trypanosomal benzoxaborole requires both host and parasite factors To Be Published
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5N93
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![BU of 5n93 by Molmil](/molmil-images/mine/5n93) | TTK kinase domain in complex with TC-Mps1-12 | Descriptor: | 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide, Dual specificity protein kinase TTK | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-24 | Release date: | 2017-05-31 | Last modified: | 2017-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
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5MZP
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![BU of 5mzp by Molmil](/molmil-images/mine/5mzp) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with caffeine at 2.1A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CAFFEINE, ... | Authors: | Cheng, K.Y.R, Segala, E, Robertson, N, Deflorian, F, Dore, A.S, Errey, J.C, Fiez-Vandal, C, Marshall, F.H, Cooke, R.M. | Deposit date: | 2017-02-01 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of Human A1 and A2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity. Structure, 25, 2017
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5NDD
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![BU of 5ndd by Molmil](/molmil-images/mine/5ndd) | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution | Descriptor: | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ... | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-08 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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5N84
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![BU of 5n84 by Molmil](/molmil-images/mine/5n84) | TTK kinase domain in complex with Mps-BAY2b | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dual specificity protein kinase TTK, SODIUM ION, ... | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-22 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
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