5C20
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![BU of 5c20 by Molmil](/molmil-images/mine/5c20) | Crystal structure of EV71 3C Proteinase in complex with Compound 2 | Descriptor: | 2-methylpropyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | Deposit date: | 2015-06-15 | Release date: | 2016-06-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71 J.Mol.Recognit., 29, 2016
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6DTR
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![BU of 6dtr by Molmil](/molmil-images/mine/6dtr) | Apo T. maritima MalE3 | Descriptor: | SULFATE ION, maltose-binding protein MalE3 | Authors: | Cuneo, M.J, Shukla, S. | Deposit date: | 2018-06-18 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Differential Substrate Recognition by Maltose Binding Proteins Influenced by Structure and Dynamics. Biochemistry, 57, 2018
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8T5L
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![BU of 8t5l by Molmil](/molmil-images/mine/8t5l) | Crystal structure of STING CTD in complex with 2'3'-cGAMP | Descriptor: | Stimulator of interferon genes protein, cGAMP | Authors: | Li, Y, Li, P, Sun, D. | Deposit date: | 2023-06-13 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural and Biological Evaluations of a Non-Nucleoside STING Agonist Specific for Human STING A230 Variants. Biorxiv, 2023
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8T5K
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![BU of 8t5k by Molmil](/molmil-images/mine/8t5k) | Crystal structure of STING CTD in complex with BDW-OH | Descriptor: | Stimulator of interferon genes protein, {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid | Authors: | Li, Y, Li, P, Sun, D. | Deposit date: | 2023-06-13 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural and Biological Evaluations of a Non-Nucleoside STING Agonist Specific for Human STING A230 Variants. Biorxiv, 2023
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8U0G
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![BU of 8u0g by Molmil](/molmil-images/mine/8u0g) | |
4HMN
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![BU of 4hmn by Molmil](/molmil-images/mine/4hmn) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24) | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Turnbull, A.P, Flanagan, J.U, Atwell, G.J, Heinrich, D.M, Jamieson, S.M.F, Brooke, D.G, Silva, S, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Denny, W.A. | Deposit date: | 2012-10-18 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3). Bioorg.Med.Chem., 22, 2014
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4EG6
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![BU of 4eg6 by Molmil](/molmil-images/mine/4eg6) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1325 | Descriptor: | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.901 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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4I40
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![BU of 4i40 by Molmil](/molmil-images/mine/4i40) | crystal structure of Staphylococcal inositol monophosphatase-1: 50mM LiCl inhibited complex | Descriptor: | GLYCEROL, Inositol monophosphatase family protein, MAGNESIUM ION, ... | Authors: | Dutta, A, Bhattacharyya, S, Dutta, D, Das, A.K. | Deposit date: | 2012-11-27 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural elucidation of the binding site and mode of inhibition of Li(+) and Mg(2+) in inositol monophosphatase. Febs J., 281, 2014
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5C1C
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![BU of 5c1c by Molmil](/molmil-images/mine/5c1c) | Crystal Structure of the Pectin Methylesterase from Aspergillus niger in Deglycosylated Form | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Jameson, G.B, Williams, M.A.K, Loo, T.S, Kent, L.M, Melton, L.D, Mercadante, D. | Deposit date: | 2015-06-13 | Release date: | 2015-07-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure and Properties of a Non-processive, Salt-requiring, and Acidophilic Pectin Methylesterase from Aspergillus niger Provide Insights into the Key Determinants of Processivity Control. J.Biol.Chem., 291, 2016
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5C1X
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![BU of 5c1x by Molmil](/molmil-images/mine/5c1x) | Crystal structure of EV71 3C Proteinase in complex with Compound VIII | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | Deposit date: | 2015-06-15 | Release date: | 2016-06-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71 J.Mol.Recognit., 29, 2016
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4DDD
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4I8Y
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![BU of 4i8y by Molmil](/molmil-images/mine/4i8y) | Structure of the unliganded N254Y/H258Y mutant of the phosphatidylinositol-specific phospholipase C from S. aureus | Descriptor: | 1-phosphatidylinositol phosphodiesterase, ACETATE ION, CHLORIDE ION | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | Deposit date: | 2012-12-04 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The cation-pi box is a specific phosphatidylcholine membrane targeting motif. J.Biol.Chem., 288, 2013
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5CMX
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![BU of 5cmx by Molmil](/molmil-images/mine/5cmx) | X-ray structure of the complex between human alpha thrombin and a duplex/quadruplex 31-mer DNA aptamer | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, RE31, ... | Authors: | Russo Krauss, I, Pica, A, Napolitano, V, Sica, F. | Deposit date: | 2015-07-17 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Different duplex/quadruplex junctions determine the properties of anti-thrombin aptamers with mixed folding. Nucleic Acids Res., 44, 2016
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1FO6
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![BU of 1fo6 by Molmil](/molmil-images/mine/1fo6) | CRYSTAL STRUCTURE ANALYSIS OF N-CARBAMoYL-D-AMINO-ACID AMIDOHYDROLASE | Descriptor: | N-CARBAMoYL-D-AMINO-ACID AMIDOHYDROLASE, XENON | Authors: | Wang, W.-C, Hsu, W.-H, Chien, F.-T, Chen, C.-Y. | Deposit date: | 2000-08-25 | Release date: | 2001-08-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure and site-directed mutagenesis studies of N-carbamoyl-D-amino-acid amidohydrolase from Agrobacterium radiobacter reveals a homotetramer and insight into a catalytic cleft. J.Mol.Biol., 306, 2001
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5CK7
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4EG1
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![BU of 4eg1 by Molmil](/molmil-images/mine/4eg1) | Trypanosoma brucei methionyl-tRNA synthetase in complex with substrate Methionine | Descriptor: | GLYCEROL, METHIONINE, Methionyl-tRNA synthetase, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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6YJ3
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![BU of 6yj3 by Molmil](/molmil-images/mine/6yj3) | Metala-Carborane di-propyl-sulfonamide | Descriptor: | Carbonic anhydrase 2, Metala-Carborane di-propyl-sulfonamide, ZINC ION | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M. | Deposit date: | 2020-04-02 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX. Chempluschem, 86, 2021
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5D3P
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![BU of 5d3p by Molmil](/molmil-images/mine/5d3p) | First bromodomain of BRD4 bound to inhibitor XD41 | Descriptor: | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide, Bromodomain-containing protein 4, NICKEL (II) ION | Authors: | Wohlwend, D, Huegle, M. | Deposit date: | 2015-08-06 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J.Med.Chem., 59, 2016
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5D26
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![BU of 5d26 by Molmil](/molmil-images/mine/5d26) | First bromodomain of BRD4 bound to inhibitor XD28 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Wohlwend, D, Huegle, M. | Deposit date: | 2015-08-05 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J.Med.Chem., 59, 2016
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5D7P
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![BU of 5d7p by Molmil](/molmil-images/mine/5d7p) | Crystal structure of human Sirt2 in complex with ADPR and EX-243 | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | Deposit date: | 2015-08-14 | Release date: | 2015-12-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking. Acta Crystallogr.,Sect.F, 71, 2015
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4ETU
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![BU of 4etu by Molmil](/molmil-images/mine/4etu) | |
5A6J
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![BU of 5a6j by Molmil](/molmil-images/mine/5a6j) | GH20C, Beta-hexosaminidase from Streptococcus pneumoniae | Descriptor: | 1,2-ETHANEDIOL, N-ACETYL-BETA-D-GLUCOSAMINIDASE | Authors: | Cid, M, Robb, C.S, Higgins, M.A, Boraston, A.B. | Deposit date: | 2015-06-26 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | A Second beta-Hexosaminidase Encoded in the Streptococcus pneumoniae Genome Provides an Expanded Biochemical Ability to Degrade Host Glycans. J. Biol. Chem., 290, 2015
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4FA3
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![BU of 4fa3 by Molmil](/molmil-images/mine/4fa3) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | Descriptor: | (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-21 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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5A8Z
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![BU of 5a8z by Molmil](/molmil-images/mine/5a8z) | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile, Neutrophil elastase, ... | Authors: | von Nussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | Deposit date: | 2015-07-17 | Release date: | 2016-08-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model. ChemMedChem, 11, 2016
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4GYN
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![BU of 4gyn by Molmil](/molmil-images/mine/4gyn) | The E142L mutant of the amidase from Geobacillus pallidus | Descriptor: | Aliphatic amidase, CHLORIDE ION | Authors: | Weber, B.W, Sewell, B.T, Kimani, S.W, Varsani, A, Cowan, D.A, Hunter, R. | Deposit date: | 2012-09-05 | Release date: | 2013-08-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The mechanism of the amidases: mutating the glutamate adjacent to the catalytic triad inactivates the enzyme due to substrate mispositioning. J.Biol.Chem., 288, 2013
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