7MZO
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![BU of 7mzo by Molmil](/molmil-images/mine/7mzo) | Crystal structure of the UcaD lectin-binding domain | Descriptor: | CHLORIDE ION, Fimbrial adhesin UcaD | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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7MZS
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![BU of 7mzs by Molmil](/molmil-images/mine/7mzs) | Crystal structure of the UcaD lectin-binding domain in complex with galactose | Descriptor: | CHLORIDE ION, Fimbrial adhesin UcaD, alpha-D-galactopyranose | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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7MZP
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![BU of 7mzp by Molmil](/molmil-images/mine/7mzp) | Crystal structure of the UclD lectin-binding domain | Descriptor: | F17-like fimbril adhesin subunit UclD, IODIDE ION | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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7MZR
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![BU of 7mzr by Molmil](/molmil-images/mine/7mzr) | Crystal structure of the UcaD lectin-binding domain in complex with glucose | Descriptor: | CHLORIDE ION, Fimbrial adhesin UcaD, beta-D-glucopyranose | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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3BC5
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![BU of 3bc5 by Molmil](/molmil-images/mine/3bc5) | X-ray crystal structure of human ppar gamma with 2-(5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid | Descriptor: | (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Muckelbauer, J.K. | Deposit date: | 2007-11-12 | Release date: | 2008-11-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists. Bioorg.Med.Chem.Lett., 19, 2009
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7OXD
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![BU of 7oxd by Molmil](/molmil-images/mine/7oxd) | |
6NDI
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![BU of 6ndi by Molmil](/molmil-images/mine/6ndi) | Crystal Structure of the Sugar Binding Domain of LacI Family Protein from Klebsiella pneumoniae | Descriptor: | Transcriptional regulator | Authors: | Minasov, G, Shuvalova, L, Wawrzak, Z, Kiryukhina, O, Dubrovska, I, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-12-13 | Release date: | 2018-12-26 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae. Microbiol Resour Announc, 12, 2023
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6NAU
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![BU of 6nau by Molmil](/molmil-images/mine/6nau) | 1.55 Angstrom Resolution Crystal Structure of 6-phosphogluconolactonase from Klebsiella pneumoniae | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-phosphogluconolactonase, CHLORIDE ION | Authors: | Minasov, G, Shuvalova, L, Pshenychnyi, S, Dubrovska, I, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-12-06 | Release date: | 2018-12-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae. Microbiol Resour Announc, 12, 2023
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6NBG
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![BU of 6nbg by Molmil](/molmil-images/mine/6nbg) | 2.05 Angstrom Resolution Crystal Structure of Hypothetical Protein KP1_5497 from Klebsiella pneumoniae. | Descriptor: | CHLORIDE ION, Glucosamine-6-phosphate deaminase, PHOSPHATE ION | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-12-07 | Release date: | 2018-12-19 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae. Microbiol Resour Announc, 12, 2023
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6XN9
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![BU of 6xn9 by Molmil](/molmil-images/mine/6xn9) | Solution NMR structure of recifin, a cysteine-rich tyrosyl-DNA Phosphodiesterase I modulatory peptide from the marine sponge Axinella sp. | Descriptor: | Recifin modulatory peptide | Authors: | Schroeder, C.I, Rosengren, K.J, O'Keefe, B.R. | Deposit date: | 2020-07-02 | Release date: | 2021-02-10 | Method: | SOLUTION NMR | Cite: | Recifin A, Initial Example of the Tyr-Lock Peptide Structural Family, Is a Selective Allosteric Inhibitor of Tyrosyl-DNA Phosphodiesterase I. J.Am.Chem.Soc., 142, 2020
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5U7L
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![BU of 5u7l by Molmil](/molmil-images/mine/5u7l) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5U7K
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![BU of 5u7k by Molmil](/molmil-images/mine/5u7k) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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6POO
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![BU of 6poo by Molmil](/molmil-images/mine/6poo) | |
5TOL
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![BU of 5tol by Molmil](/molmil-images/mine/5tol) | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-10-18 | Release date: | 2016-11-23 | Last modified: | 2016-12-07 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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5U7D
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![BU of 5u7d by Molmil](/molmil-images/mine/5u7d) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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6Z6A
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![BU of 6z6a by Molmil](/molmil-images/mine/6z6a) | Keap1 macrocycle complex | Descriptor: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Johansson, P. | Deposit date: | 2020-05-28 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Mining Natural Products for Macrocycles to Drug Difficult Targets. J.Med.Chem., 64, 2021
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5U7J
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![BU of 5u7j by Molmil](/molmil-images/mine/5u7j) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5WBW
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![BU of 5wbw by Molmil](/molmil-images/mine/5wbw) | Yeast Hsp104 fragment 1-360 | Descriptor: | Heat shock protein 104 | Authors: | Lee, S. | Deposit date: | 2017-06-29 | Release date: | 2018-01-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural determinants for protein unfolding and translocation by the Hsp104 protein disaggregase. Biosci. Rep., 37, 2017
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5U7I
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![BU of 5u7i by Molmil](/molmil-images/mine/5u7i) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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7PLA
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![BU of 7pla by Molmil](/molmil-images/mine/7pla) | |
7PLH
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![BU of 7plh by Molmil](/molmil-images/mine/7plh) | Scytonema hofmannii TnsC bound to AMPPNP and DNA | Descriptor: | DNA (5'-D(P*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*AP*T)-3'), MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Querques, I, Jinek, M. | Deposit date: | 2021-08-31 | Release date: | 2021-12-01 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.57 Å) | Cite: | Target site selection and remodelling by type V CRISPR-transposon systems. Nature, 599, 2021
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3LC5
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![BU of 3lc5 by Molmil](/molmil-images/mine/3lc5) | Selective Benzothiophine Inhibitors of Factor IXa | Descriptor: | 1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine, CALCIUM ION, Coagulation factor IX | Authors: | Wang, S, Beck, R. | Deposit date: | 2010-01-09 | Release date: | 2010-02-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structure Based Drug Design: Development of Potent and Selective Factor IXa (FIXa) Inhibitors. J.Med.Chem., 53, 2010
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6GY0
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![BU of 6gy0 by Molmil](/molmil-images/mine/6gy0) | mPI3Kd IN COMPLEX WITH AZ3 | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide | Authors: | Petersen, J. | Deposit date: | 2018-06-27 | Release date: | 2019-02-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | A class of highly selective inhibitors bind to an active state of PI3K gamma. Nat.Chem.Biol., 15, 2019
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3NW6
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![BU of 3nw6 by Molmil](/molmil-images/mine/3nw6) | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (11A) | Descriptor: | Insulin-like growth factor 1 receptor, N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | Authors: | Sack, J.S. | Deposit date: | 2010-07-09 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg.Med.Chem.Lett., 20, 2010
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3NW7
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![BU of 3nw7 by Molmil](/molmil-images/mine/3nw7) | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (34) | Descriptor: | Insulin-like growth factor 1 receptor, N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide | Authors: | Sack, J.S. | Deposit date: | 2010-07-09 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg.Med.Chem.Lett., 20, 2010
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