6IZQ
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![BU of 6izq by Molmil](/molmil-images/mine/6izq) | PRMT4 bound with a bicyclic compound | Descriptor: | (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol, Histone-arginine methyltransferase CARM1 | Authors: | Xiong, B, Cao, D.Y, Guo, Z.H, Li, Y.L, Li, J, Huang, X, Shen, J.K. | Deposit date: | 2018-12-20 | Release date: | 2019-12-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.449 Å) | Cite: | Design and Synthesis of Potent, Selective Inhibitors of Protein Arginine Methyltransferase 4 against Acute Myeloid Leukemia. J.Med.Chem., 62, 2019
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3A0C
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1WBZ
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![BU of 1wbz by Molmil](/molmil-images/mine/1wbz) | CRYSTAL STRUCTURES OF MURINE MHC CLASS I H-2 Db AND Kb MOLECULES IN COMPLEX WITH CTL EPITOPES FROM INFLUENZA A VIRUS: IMPLICATIONS FOR TCR REPERTOIRE SELECTION AND IMMUNODOMINANCE | Descriptor: | BETA-2MICROGLOBULIN, H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN PRECURSOR, ... | Authors: | Meijers, R, Lai, C, Yang, Y, Liu, J, Zhong, W, Wang, J, Reinherz, E.L. | Deposit date: | 2004-11-05 | Release date: | 2005-01-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of Murine Mhc Class I H-2 D(B) and K(B) Molecules in Complex with Ctl Epitopes from Influenza a Virus: Implications for Tcr Repertoire Selection and Immunodominance J.Mol.Biol., 345, 2005
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8OYC
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![BU of 8oyc by Molmil](/molmil-images/mine/8oyc) | Time-resolved SFX structure of the class II photolyase complexed with a thymine dimer (100 microsecond timpeoint) | Descriptor: | COUNTERSTRAND-OLIGONUCLEOTIDE, CPD-COMPRISING OLIGONUCLEOTIDE, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | Authors: | Lane, T.J, Christou, N.-E, Melo, D.V.M, Apostolopoulou, V, Pateras, A, Mashhour, A.R, Galchenkova, M, Gunther, S, Reinke, P, Kremling, V, Oberthuer, D, Henkel, A, Sprenger, J, Scheer, T.E.S, Lange, E, Yefanov, O.N, Middendorf, P, Sellberg, J.A, Schubert, R, Fadini, A, Cirelli, C, Beale, E.V, Johnson, P, Dworkowski, F, Ozerov, D, Bertrand, Q, Wranik, M, Zitter, E.D, Turk, D, Bajt, S, Chapman, H, Bacellar, C. | Deposit date: | 2023-05-03 | Release date: | 2023-11-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Time-resolved crystallography captures light-driven DNA repair. Science, 382, 2023
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1WBX
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![BU of 1wbx by Molmil](/molmil-images/mine/1wbx) | CRYSTAL STRUCTURES OF MURINE MHC CLASS I H-2 Db AND Kb MOLECULES IN COMPLEX WITH CTL EPITOPES FROM INFLUENZA A VIRUS: IMPLICATIONS FOR TCR REPERTOIRE SELECTION AND IMMUNODOMINANCE | Descriptor: | BETA-2MICROGLOBULIN, H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, D-B ALPHA CHAIN, ... | Authors: | Meijers, R, Lai, C, Yang, Y, Liu, J, Zhong, W, Wang, J, Reinherz, E.L. | Deposit date: | 2004-11-05 | Release date: | 2005-01-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Murine Mhc Class I H-2 D(B) and K(B) Molecules in Complex with Ctl Epitopes from Influenza a Virus: Implications for Tcr Repertoire Selection and Immunodominance J.Mol.Biol., 345, 2005
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5A78
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![BU of 5a78 by Molmil](/molmil-images/mine/5a78) | Crystal structure of the homing endonuclease I-CvuI in complex with I- CreI target (C1221) in the presence of 2 mM Mg revealing DNA not cleaved | Descriptor: | 24MER DNA, 5'-D(*TP*CP*AP*AP*AP*AP*CP*GP*TP*CP*GP*TP*AP *CP*GP*AP*CP*GP*TP*TP*TP*TP*GP*A)-3', DNA ENDONUCLEASE I-CVUI, ... | Authors: | Molina, R, Redondo, P, LopezMendez, B, Villate, M, Merino, N, Blanco, F.J, Valton, J, Grizot, S, Duchateau, P, Prieto, J, Montoya, G. | Deposit date: | 2015-07-03 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the Homing Endonuclease I-Cvui Provides a New Template for Genome Modification J.Biol.Chem., 290, 2015
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5A09
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![BU of 5a09 by Molmil](/molmil-images/mine/5a09) | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, NEUTROPHIL ELASTASE, ... | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | Deposit date: | 2015-04-17 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem, 10, 2015
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3IDY
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![BU of 3idy by Molmil](/molmil-images/mine/3idy) | Crystal structure of HIV-gp120 core in complex with CD4-binding site antibody b13, space group C2221 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab b13 heavy chain, Fab b13 light chain, ... | Authors: | Chen, L, Kwon, Y.D, Zhou, T, Wu, X, O'Dell, S, Cavacini, L, Hessell, A.J, Pancera, M, Tang, M, Xu, L, Yang, Z.Y, Zhang, M.Y, Arthos, J, Burton, D.R, Dimitrov, D.S, Nabel, G.J, Posner, M, Sodroski, J, Wyatt, R, Mascola, J.R, Kwong, P.D. | Deposit date: | 2009-07-22 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of immune evasion at the site of CD4 attachment on HIV-1 gp120. Science, 326, 2009
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1BWQ
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![BU of 1bwq by Molmil](/molmil-images/mine/1bwq) | PROBING THE SUBSTRATE SPECIFICITY OF THE INTRACELLULAR BRAIN PLATELET-ACTIVATING FACTOR ACETYLHYDROLASE | Descriptor: | PLATELET-ACTIVATING FACTOR ACETYLHYDROLASE | Authors: | Ho, Y.S, Sheffield, P.J, Masuyama, J, Arai, H, Li, J, Aoki, J, Inoue, K, Derewenda, U, Derewenda, Z. | Deposit date: | 1998-09-27 | Release date: | 1999-05-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Probing the Substrate Specificity of the Intracellular Brain Platelet-Activating Factor Acetylhydrolase Protein Eng., 12, 1999
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3MM4
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![BU of 3mm4 by Molmil](/molmil-images/mine/3mm4) | Crystal structure of the receiver domain of the histidine kinase CKI1 from Arabidopsis thaliana | Descriptor: | Histidine kinase homolog | Authors: | Marek, J, Klumpler, T, Pekarova, B, Triskova, O, Horak, J, Zidek, L, Dopitova, R, Hejatko, J, Janda, L. | Deposit date: | 2010-04-19 | Release date: | 2011-04-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and binding specificity of the receiver domain of sensor histidine kinase CKI1 from Arabidopsis thaliana. Plant J., 67, 2011
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8PQL
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![BU of 8pql by Molmil](/molmil-images/mine/8pql) | K48-linked ubiquitin chain formation with a cullin-RING E3 ligase and Cdc34: NEDD8-CUL2-RBX1-ELOB/C-FEM1C with trapped UBE2R2-donor UB-acceptor UB-SIL1 peptide | Descriptor: | 5-azanylpentan-2-one, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | Authors: | Liwocha, J, Prabu, J.R, Kleiger, G, Schulman, B.A. | Deposit date: | 2023-07-11 | Release date: | 2024-02-14 | Last modified: | 2024-04-17 | Method: | ELECTRON MICROSCOPY (3.76 Å) | Cite: | Mechanism of millisecond Lys48-linked poly-ubiquitin chain formation by cullin-RING ligases. Nat.Struct.Mol.Biol., 31, 2024
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6LMR
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![BU of 6lmr by Molmil](/molmil-images/mine/6lmr) | Solution structure of cold shock domain and ssDNA complex | Descriptor: | DNA (5'-D(P*AP*AP*CP*AP*CP*CP*T)-3'), Y-box-binding protein 1 | Authors: | Fan, J, Yang, D. | Deposit date: | 2019-12-26 | Release date: | 2020-07-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural basis of DNA binding to human YB-1 cold shock domain regulated by phosphorylation. Nucleic Acids Res., 48, 2020
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6H4C
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![BU of 6h4c by Molmil](/molmil-images/mine/6h4c) | A polyamorous repressor: deciphering the evolutionary strategy used by the phage-inducible chromosomal islands to spread in nature. | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, NICKEL (II) ION, ... | Authors: | Ciges-Tomas, J.R, Alite, C, Bowring, J.Z, Donderis, J, Penades, J.R, Marina, A. | Deposit date: | 2018-07-20 | Release date: | 2019-08-28 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | The structure of a polygamous repressor reveals how phage-inducible chromosomal islands spread in nature. Nat Commun, 10, 2019
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4HJX
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![BU of 4hjx by Molmil](/molmil-images/mine/4hjx) | Crystal structure of F2YRS complexed with F2Y | Descriptor: | 3,5-difluoro-L-tyrosine, Tyrosine-tRNA ligase | Authors: | Wang, J, Tian, C, Gong, W, Li, F, Shi, P, Li, J, Ding, W. | Deposit date: | 2012-10-14 | Release date: | 2013-03-13 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | A genetically encoded 19F NMR probe for tyrosine phosphorylation. Angew.Chem.Int.Ed.Engl., 52, 2013
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3AAQ
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![BU of 3aaq by Molmil](/molmil-images/mine/3aaq) | Crystal structure of Lp1NTPDase from Legionella pneumophila in complex with the inhibitor ARL 67156 | Descriptor: | 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine, Ectonucleoside triphosphate diphosphohydrolase I | Authors: | Vivian, J.P, Beddoe, T, Rossjohn, J. | Deposit date: | 2009-11-24 | Release date: | 2010-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of a Legionella pneumophila Ecto -Triphosphate Diphosphohydrolase, A Structural and Functional Homolog of the Eukaryotic NTPDases Structure, 18, 2010
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5AEN
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![BU of 5aen by Molmil](/molmil-images/mine/5aen) | Structure of human Leukotriene A4 hydrolase in complex with inhibitor dimethyl(2- (4-phenoxyphenoxy)ethyl)amine | Descriptor: | IMIDAZOLE, LEUKOTRIENE A-4 HYDROLASE, N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine, ... | Authors: | Moser, D, Wittmann, S.K, Kramer, J, Blocher, R, Achenbach, J, Pogoryelov, D, Proschak, E. | Deposit date: | 2015-01-06 | Release date: | 2015-02-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.864 Å) | Cite: | Peng: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation and Virtual Screening for Novel Ligands of Lta4H. J.Chem.Inf.Model., 55, 2015
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4HPY
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![BU of 4hpy by Molmil](/molmil-images/mine/4hpy) | Crystal structure of RV144-elicited antibody CH59 in complex with V2 peptide | Descriptor: | CH59 Fab heavy chain, CH59 Fab light chain, Envelope glycoprotein gp160, ... | Authors: | McLellan, J.S, Gorman, J, Haynes, B.F, Kwong, P.D. | Deposit date: | 2012-10-24 | Release date: | 2013-02-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Vaccine Induction of Antibodies against a Structurally Heterogeneous Site of Immune Pressure within HIV-1 Envelope Protein Variable Regions 1 and 2. Immunity, 38, 2013
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3IL9
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![BU of 3il9 by Molmil](/molmil-images/mine/3il9) | Structure of E. coli FabH | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | Deposit date: | 2009-08-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme. Febs Lett., 583, 2009
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6H17
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![BU of 6h17 by Molmil](/molmil-images/mine/6h17) | Myxococcus xanthus MglA bound to GTPgammaS | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, Mutual gliding-motility protein MglA, ... | Authors: | Galicia, C, Cherfils, J. | Deposit date: | 2018-07-11 | Release date: | 2019-11-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.275 Å) | Cite: | MglA functions as a three-state GTPase to control movement reversals of Myxococcus xanthus. Nat Commun, 10, 2019
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6SHU
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![BU of 6shu by Molmil](/molmil-images/mine/6shu) | Borrelia burgdorferi BmpD nucleoside binding protein bound to adenosine | Descriptor: | ADENOSINE, Basic membrane protein D, CHLORIDE ION, ... | Authors: | Guedez, G, Astrand, M, Cuellar, J, Hytonen, J, Salminen, T.A. | Deposit date: | 2019-08-08 | Release date: | 2020-02-12 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.43002868 Å) | Cite: | Structural and Biomolecular Analyses of Borrelia burgdorferi BmpD Reveal a Substrate-Binding Protein of an ABC-Type Nucleoside Transporter Family. Infect.Immun., 88, 2020
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4LVA
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![BU of 4lva by Molmil](/molmil-images/mine/4lva) | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | Deposit date: | 2013-07-26 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 23, 2013
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8H91
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5ABZ
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![BU of 5abz by Molmil](/molmil-images/mine/5abz) | Complex of the FimH lectin with a C-linked naphtyl alpha-D-mannoside in soaked trigonal crystals at 2.40 A resolution | Descriptor: | (2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL, FIMH, NICKEL (II) ION | Authors: | de Ruyck, J, Bouckaert, J. | Deposit date: | 2015-08-10 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of C-Mannosylated Anti-Adhesives Bound to the Type 1 Fimbrial Fimh Adhesin Iucrj, 3, 2016
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4QKN
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![BU of 4qkn by Molmil](/molmil-images/mine/4qkn) | Crystal structure of FTO bound to a selective inhibitor | Descriptor: | 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Alpha-ketoglutarate-dependent dioxygenase FTO, GLYCEROL, ... | Authors: | Yang, C.-G, Huang, Y, Gan, J. | Deposit date: | 2014-06-07 | Release date: | 2014-12-03 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Meclofenamic acid selectively inhibits FTO demethylation of m6A over ALKBH5. Nucleic Acids Res., 43, 2015
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6F6R
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![BU of 6f6r by Molmil](/molmil-images/mine/6f6r) | Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide | Descriptor: | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION | Authors: | Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. | Deposit date: | 2017-12-06 | Release date: | 2018-05-02 | Last modified: | 2018-05-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne. J. Med. Chem., 61, 2018
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