3SU1
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![BU of 3su1 by Molmil](/molmil-images/mine/3su1) | Crystal structure of NS3/4A protease variant D168A in complex with danoprevir | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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3TQK
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![BU of 3tqk by Molmil](/molmil-images/mine/3tqk) | Structure of Phospho-2-dehydro-3-deoxyheptonate aldolase from Francisella tularensis SCHU S4 | Descriptor: | ACETATE ION, CALCIUM ION, MANGANESE (II) ION, ... | Authors: | Franklin, M.C, Cheung, J, Rudolph, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J. | Deposit date: | 2011-09-09 | Release date: | 2011-09-21 | Last modified: | 2014-08-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction. Plos One, 8, 2013
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3EW0
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![BU of 3ew0 by Molmil](/molmil-images/mine/3ew0) | The novel 2Fe-2S outer mitochondrial protein mitoNEET displays conformational flexibility in its N-terminal cytoplasmic tethering domain | Descriptor: | CDGSH iron sulfur domain-containing protein 1, FE2/S2 (INORGANIC) CLUSTER | Authors: | Conlan, A.R, Paddock, M.L, Wiley, S, Axelrod, H.L, Cohen, A.E, Abresch, E.C, Roy, M, Nechushtai, R, Jennings, P.A. | Deposit date: | 2008-10-13 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The novel 2Fe-2S outer mitochondrial protein mitoNEET displays conformational flexibility in its N-terminal cytoplasmic tethering domain. Acta Crystallogr.,Sect.F, 65, 2009
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2Y2M
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![BU of 2y2m by Molmil](/molmil-images/mine/2y2m) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (E08) | Descriptor: | CHLORIDE ION, PENICILLIN-BINDING PROTEIN 1B, SODIUM ION, ... | Authors: | Contreras-Martel, C, Amoroso, A, Woon, E.C, Zervosen, A, Inglis, S, Martins, A, Verlaine, O, Rydzik, A, Job, V, Luxen, A, Joris, B, Schofield, C.J, Dessen, A. | Deposit date: | 2010-12-15 | Release date: | 2011-08-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure-Guided Design of Cell Wall Biosynthesis Inhibitors that Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa). Acs Chem.Biol., 6, 2011
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2XPG
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![BU of 2xpg by Molmil](/molmil-images/mine/2xpg) | Crystal structure of a MHC class I-peptide complex | Descriptor: | BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, A-3 ALPHA CHAIN, ... | Authors: | McMahon, R.M, Friis, L, Siebold, C, Friese, M.A, Fugger, L, Jones, E.Y. | Deposit date: | 2010-08-26 | Release date: | 2011-04-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of Hla-A0301 in Complex with a Peptide of Proteolipid Protein: Insights Into the Role of Hla-A Alleles in Susceptibility to Multiple Sclerosis Acta Crystallogr.,Sect.D, 67, 2011
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3U9H
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![BU of 3u9h by Molmil](/molmil-images/mine/3u9h) | |
3U8M
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![BU of 3u8m by Molmil](/molmil-images/mine/3u8m) | Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3920 (1-(6-bromopyridin-3-yl)-1,4-diazepane) | Descriptor: | 1-(6-bromopyridin-3-yl)-1,4-diazepane, Acetylcholine-binding protein, SULFATE ION | Authors: | Rohde, L.A.H, Ahring, P.K, Jensen, M.L, Nielsen, E.O, Peters, D, Helgstrand, C, Krintel, C, Harpsoe, K, Gajhede, M, Kastrup, J.S, Balle, T. | Deposit date: | 2011-10-17 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed. J.Biol.Chem., 287, 2012
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2Y2Q
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![BU of 2y2q by Molmil](/molmil-images/mine/2y2q) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (Z06) | Descriptor: | (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Contreras-Martel, C, Amoroso, A, Woon, E.C, Zervosen, A, Inglis, S, Martins, A, Verlaine, O, Rydzik, A, Job, V, Luxen, A, Joris, B, Schofield, C.J, Dessen, A. | Deposit date: | 2010-12-15 | Release date: | 2011-08-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Guided Design of Cell Wall Biosynthesis Inhibitors that Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa). Acs Chem.Biol., 6, 2011
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3TRJ
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![BU of 3trj by Molmil](/molmil-images/mine/3trj) | Structure of a phosphoheptose isomerase from Francisella tularensis | Descriptor: | Phosphoheptose isomerase | Authors: | Cheung, J, Franklin, M.C, Rudolph, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J. | Deposit date: | 2011-09-09 | Release date: | 2011-09-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction. Plos One, 8, 2013
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6KY6
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![BU of 6ky6 by Molmil](/molmil-images/mine/6ky6) | Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc | Descriptor: | 2,5-diketo-D-gluconic acid reductase, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, C.Y, Min, Z.Z, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-09-16 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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3U2Q
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![BU of 3u2q by Molmil](/molmil-images/mine/3u2q) | EF-Tu (Escherichia coli) in complex with NVP-LFF571 | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Palestrant, D.J. | Deposit date: | 2011-10-04 | Release date: | 2012-05-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of LFF571: an investigational agent for Clostridium difficile infection. J.Med.Chem., 55, 2012
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3U8L
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![BU of 3u8l by Molmil](/molmil-images/mine/3u8l) | Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3570 (1-(5-phenylpyridin-3-yl)-1,4-diazepane) | Descriptor: | 1-(5-phenylpyridin-3-yl)-1,4-diazepane, Acetylcholine-binding protein, SULFATE ION | Authors: | Rohde, L.A.H, Ahring, P.K, Jensen, M.L, Nielsen, E.O, Peters, D, Helgstrand, C, Krintel, C, Harpsoe, K, Gajhede, M, Kastrup, J.S, Balle, T. | Deposit date: | 2011-10-17 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed. J.Biol.Chem., 287, 2012
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2Y2O
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![BU of 2y2o by Molmil](/molmil-images/mine/2y2o) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (EO9) | Descriptor: | CHLORIDE ION, PENICILLIN-BINDING PROTEIN 1B, SODIUM ION, ... | Authors: | Contreras-Martel, C, Amoroso, A, Woon, E.C, Zervosen, A, Inglis, S, Martins, A, Verlaine, O, Rydzik, A, Job, V, Luxen, A, Joris, B, Schofield, C.J, Dessen, A. | Deposit date: | 2010-12-15 | Release date: | 2011-08-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure-Guided Design of Cell Wall Biosynthesis Inhibitors that Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa). Acs Chem.Biol., 6, 2011
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3F4F
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![BU of 3f4f by Molmil](/molmil-images/mine/3f4f) | Crystal structure of dUT1p, a dUTPase from Saccharomyces cerevisiae | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Singer, A.U, Evdokimova, E, Kudritska, M, Edwards, A.M, Yakunin, A.F, Savchenko, A. | Deposit date: | 2008-10-31 | Release date: | 2008-11-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and activity of the Saccharomyces cerevisiae dUTP pyrophosphatase DUT1, an essential housekeeping enzyme. Biochem.J., 437, 2011
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6LI6
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![BU of 6li6 by Molmil](/molmil-images/mine/6li6) | Crystal structure of MCR-1-S treated by Au(PEt3)Cl | Descriptor: | GOLD ION, Probable phosphatidylethanolamine transferase Mcr-1, TRIETHYLPHOSPHANE | Authors: | Zhang, Q, Wang, M, Sun, H. | Deposit date: | 2019-12-10 | Release date: | 2020-09-16 | Last modified: | 2020-10-28 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin. Nat Commun, 11, 2020
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6LJJ
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![BU of 6ljj by Molmil](/molmil-images/mine/6ljj) | Swine dUTPase in complex with alpha,beta-iminodUTP and magnesium ion | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial isoform 1, ... | Authors: | Liang, R, Peng, G.Q. | Deposit date: | 2019-12-16 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development. J.Biol.Chem., 296, 2020
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6LJS
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![BU of 6ljs by Molmil](/molmil-images/mine/6ljs) | Crystal structure of human FABP4 in complex with a novel inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-phenylphenyl)amino]benzoic acid, Fatty acid-binding protein, ... | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | Deposit date: | 2019-12-17 | Release date: | 2020-04-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation. J.Med.Chem., 63, 2020
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3TDJ
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![BU of 3tdj by Molmil](/molmil-images/mine/3tdj) | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM-97 at 1.95 A resolution | Descriptor: | 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, GLUTAMIC ACID, ... | Authors: | Krintel, C, Frydenvang, K, Gajhede, M, Kastrup, J.S. | Deposit date: | 2011-08-11 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Thermodynamics and structural analysis of positive allosteric modulation of the ionotropic glutamate receptor GluA2. Biochem.J., 441, 2012
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6L3W
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![BU of 6l3w by Molmil](/molmil-images/mine/6l3w) | Crystal structure of BphC, a halotolerant catechol dioxygenase | Descriptor: | Extra-diol dioxygenase BphC, FE (III) ION | Authors: | Thakur, K.G, Solanki, V. | Deposit date: | 2019-10-15 | Release date: | 2019-11-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure Elucidation and Biochemical Characterization of Environmentally Relevant Novel Extradiol Dioxygenases Discovered by a Functional Metagenomics Approach. mSystems, 4, 2019
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2VGO
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![BU of 2vgo by Molmil](/molmil-images/mine/2vgo) | Crystal structure of Aurora B kinase in complex with Reversine inhibitor | Descriptor: | INNER CENTROMERE PROTEIN A, N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine, SERINE/THREONINE-PROTEIN KINASE 12-A | Authors: | D'Alise, A.M, Amabile, G, Iovino, M, Di Giorgio, F.P, Bartiromo, M, Sessa, F, Villa, F, Musacchio, A, Cortese, R. | Deposit date: | 2007-11-15 | Release date: | 2008-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Reversine, a Novel Aurora Kinases Inhibitor, Inhibits Colony Formation of Human Acute Myeloid Leukemia Cells. Mol.Cancer Ther., 7, 2008
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3GZN
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![BU of 3gzn by Molmil](/molmil-images/mine/3gzn) | Structure of NEDD8-activating enzyme in complex with NEDD8 and MLN4924 | Descriptor: | NEDD8, NEDD8-activating enzyme E1 catalytic subunit, NEDD8-activating enzyme E1 regulatory subunit, ... | Authors: | Sintchak, M.D. | Deposit date: | 2009-04-07 | Release date: | 2010-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Substrate-assisted inhibition of ubiquitin-like protein-activating enzymes: the NEDD8 E1 inhibitor MLN4924 forms a NEDD8-AMP mimetic in situ. Mol.Cell, 37, 2010
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6HVK
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![BU of 6hvk by Molmil](/molmil-images/mine/6hvk) | Pepducin UT-Pep2 a biased allosteric agonist of Urotensin-II receptor | Descriptor: | Urotensin-2 receptor | Authors: | Carotenuto, A, Hoang, T.A, Nassour, H, Martin, R.D, Billard, E, Myriam, L, Novellino, E, Tanny, J.C, Fournier, A, Hebert, T.E, Chatenet, D. | Deposit date: | 2018-10-11 | Release date: | 2019-10-30 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Lipidated peptides derived from intracellular loops 2 and 3 of the urotensin II receptor act as biased allosteric ligands. J.Biol.Chem., 297, 2021
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6HYK
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![BU of 6hyk by Molmil](/molmil-images/mine/6hyk) | NMR solution structure of the C/D box snoRNA U14 | Descriptor: | RNA (31-MER) | Authors: | Chagot, M.E, Quinternet, M, Rothe, B, Charpentier, B, Coutant, J, Manival, X, Lebars, I. | Deposit date: | 2018-10-22 | Release date: | 2019-04-24 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The yeast C/D box snoRNA U14 adopts a "weak" K-turn like conformation recognized by the Snu13 core protein in solution. Biochimie, 164, 2019
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3TCT
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![BU of 3tct by Molmil](/molmil-images/mine/3tct) | Structure of wild-type TTR in complex with tafamidis | Descriptor: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid, Transthyretin | Authors: | Connelly, S, Kelly, J.W, Wilson, I.A. | Deposit date: | 2011-08-09 | Release date: | 2012-05-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Tafamidis, a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade. Proc.Natl.Acad.Sci.USA, 109, 2012
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2Y00
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![BU of 2y00 by Molmil](/molmil-images/mine/2y00) | TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS AND BOUND PARTIAL AGONIST DOBUTAMINE (CRYSTAL DOB92) | Descriptor: | BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, DOBUTAMINE, ... | Authors: | Warne, A, Moukhametzianov, R, Baker, J.G, Nehme, R, Edwards, P.C, Leslie, A.G.W, Schertler, G.F.X, Tate, C.G. | Deposit date: | 2010-11-30 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Structural Basis for Agonist and Partial Agonist Action on a Beta1-Adrenergic Receptor Nature, 469, 2011
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