7DO5
 
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6BQD
 | | TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Murray, J.M, Tang, Y. | | Deposit date: | 2017-11-27 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.136 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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4LWX
 | | Crystal structure of the complex of Ribosome inactivating protein from Momordica Balsamina with peptidoglycan fragment at 1.78 A resolution | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALANINE, ... | | Authors: | Yamini, S, Pandey, S, Kushwaha, G.S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2013-07-29 | | Release date: | 2013-08-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structure of the complex of Ribosome inactivating protein from Momordica Balsamina with peptidoglycan fragment at 1.78 A resolution
To be Published
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7XO5
 | | SARS-CoV-2 Omicron BA.1 Variant Spike Trimer with one mouse ACE2 Bound | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike glycoprotein, ... | | Authors: | Xu, Y, Wu, C, Liu, H, Yin, W, Xu, H.E. | | Deposit date: | 2022-05-01 | | Release date: | 2022-06-15 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural and biochemical mechanism for increased infectivity and immune evasion of Omicron BA.2 variant compared to BA.1 and their possible mouse origins.
Cell Res., 32, 2022
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8K7L
 | | Crystal structure of human lysosomal alpha-galactosidase A in complex with (2R,3R,4S,5R)-2-(aminomethyl)-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, H.Y, Huang, K.F, Ko, T.P, Cheng, W.C. | | Deposit date: | 2023-07-26 | | Release date: | 2024-04-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic Insights into Dibasic Iminosugars as pH-Selective Pharmacological Chaperones to Stabilize Human alpha-Galactosidase.
Jacs Au, 4, 2024
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3L16
 | | Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer | | Descriptor: | 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Wiesmann, C. | | Deposit date: | 2009-12-10 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
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4Q15
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9IKD
 | | The apo structure of the MazF-mt3 toxin | | Descriptor: | Endoribonuclease MazF6 | | Authors: | Xie, W, Jiang, P. | | Deposit date: | 2024-06-27 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Long Dynamic beta 1-beta 2 Loops in M. tb MazF Toxins Affect the Interaction Modes and Strengths of the Toxin-Antitoxin Pairs.
Int J Mol Sci, 25, 2024
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6MLY
 | | Bifunctional GH43-CE Bacteroides eggerthii, BACEGG_01304 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Bifunctional GH43-CE protein, ... | | Authors: | Koropatkin, N.M, Pereira, G.V, Cann, I. | | Deposit date: | 2018-09-28 | | Release date: | 2019-10-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Degradation of complex arabinoxylans by human colonic Bacteroidetes
Nat Commun, 2021
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6C6Q
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4I3G
 | | Crystal Structure of DesR, a beta-glucosidase from Streptomyces venezuelae in complex with D-glucose. | | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Beta-glucosidase, ... | | Authors: | Zmudka, M.W, Holden, H.M. | | Deposit date: | 2012-11-26 | | Release date: | 2013-02-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The structure of DesR from Streptomyces venezuelae, a beta-glucosidase involved in macrolide activation.
Protein Sci., 22, 2013
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4CU9
 | | Unravelling the multiple functions of the architecturally intricate Streptococcus pneumoniae beta-galactosidase, BgaA | | Descriptor: | 1,2-ETHANEDIOL, BETA-GALACTOSIDASE, CALCIUM ION | | Authors: | Singh, A.K, Pluvinage, B, Higgins, M.A, Dalia, A.B, Flynn, M, Lloyd, A.R, Weiser, J.N, Stubbs, K.A, Boraston, A.B, King, S.J. | | Deposit date: | 2014-03-17 | | Release date: | 2014-08-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Unravelling the Multiple Functions of the Architecturally Intricate Streptococcus Pneumoniae Beta-Galactosidase, Bgaa.
Plos Pathog., 10, 2014
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9DN2
 | | TJ5-1 Fab in complex with NG2 COBRA hemagglutinin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | | Authors: | Nagashima, K, Mousa, J. | | Deposit date: | 2024-09-16 | | Release date: | 2025-07-30 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | TJ5-1 Fab in complex with NG2 COBRA hemagglutinin
To Be Published
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5W3W
 | | Crystal structure of SsoPox AsD6 mutant (V27A-Y97W-L228M-W263M) - open form | | Descriptor: | 1,2-ETHANEDIOL, Aryldialkylphosphatase, COBALT (II) ION, ... | | Authors: | Hiblot, J, Gotthard, G, Jacquet, P, Daude, D, Bergonzi, C, Chabriere, E, Elias, M. | | Deposit date: | 2017-06-08 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Rational engineering of a native hyperthermostable lactonase into a broad spectrum phosphotriesterase.
Sci Rep, 7, 2017
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8K7H
 | | Crystal structure of human lysosomal alpha-galactosidase A in complex with (2R,3S,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol | | Descriptor: | (2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, H.Y, Huang, K.F, Ko, T.P, Cheng, W.C. | | Deposit date: | 2023-07-26 | | Release date: | 2024-04-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Mechanistic Insights into Dibasic Iminosugars as pH-Selective Pharmacological Chaperones to Stabilize Human alpha-Galactosidase.
Jacs Au, 4, 2024
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6BV8
 | | Structure of proteinaceous RNase P 1 (PRORP1) from A. thaliana complexed with Mn after 3-hour soak with juglone | | Descriptor: | 5-hydroxynaphthalene-1,4-dione, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Karasik, A, Wu, N, Fierke, C.A, Koutmos, M. | | Deposit date: | 2017-12-12 | | Release date: | 2019-06-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibition of protein-only RNase P with Gambogic acid and Juglone
To Be Published
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8K7K
 | | Crystal structure of human lysosomal alpha-galactosidase A in complex with (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol | | Descriptor: | (2~{R},3~{S},4~{R},5~{R})-2,5-bis(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, H.Y, Huang, K.F, Ko, T.P, Cheng, W.C. | | Deposit date: | 2023-07-26 | | Release date: | 2024-04-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic Insights into Dibasic Iminosugars as pH-Selective Pharmacological Chaperones to Stabilize Human alpha-Galactosidase.
Jacs Au, 4, 2024
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6BUV
 | | Structure of Mycobacterium tuberculosis NadD in complex with inhibitor [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate | | Descriptor: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium, CHLORIDE ION, SODIUM ION, ... | | Authors: | Rodionova, I.A, Reed, R.W, Sorci, L, Osterman, A.L, Korotkov, K.V. | | Deposit date: | 2017-12-11 | | Release date: | 2018-12-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Novel Antimycobacterial Compounds Suppress NAD Biogenesis by Targeting a Unique Pocket of NaMN Adenylyltransferase.
Acs Chem.Biol., 14, 2019
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4HMQ
 | | Crystal structure of streptococcus pneumoniae TIGR4 PiaA in complex with ferrichrome | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Cheng, W, Li, Q, Jiang, Y.-L, Chen, Y, Zhou, C.-Z. | | Deposit date: | 2012-10-18 | | Release date: | 2013-09-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of Streptococcus pneumoniae PiaA and Its Complex with Ferrichrome Reveal Insights into the Substrate Binding and Release of High Affinity Iron Transporters
Plos One, 8, 2013
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3KWE
 | | Inactive truncation of the beta-carboxysomal gamma-Carbonic Anhydrase, CcmM, form 2 | | Descriptor: | CHLORIDE ION, Carbon dioxide concentrating mechanism protein, HEXANE-1,6-DIOL, ... | | Authors: | Kimber, M.S, Castel, S.E, Pena, K.L. | | Deposit date: | 2009-12-01 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural basis of the oxidative activation of the carboxysomal {gamma}-carbonic anhydrase, CcmM.
Proc.Natl.Acad.Sci.USA, 107, 2010
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6I7U
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4P8O
 | | S. aureus gyrase bound to an aminobenzimidazole urea inhibitor | | Descriptor: | 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B | | Authors: | Jacobs, M.D. | | Deposit date: | 2014-03-31 | | Release date: | 2014-10-29 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability.
J.Med.Chem., 57, 2014
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6RRY
 | | GOLGI ALPHA-MANNOSIDASE II in complex with (2S,3R)-2-(Hydroxymethyl)-1,2,3,6-tetrahydro-3-pyridinol | | Descriptor: | (2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol, 1,2-ETHANEDIOL, Alpha-mannosidase 2, ... | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
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5W1U
 | | Culex quinquefasciatus carboxylesterase B2 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Carboxylic ester hydrolase, MALONATE ION | | Authors: | Hopkins, D.H, Jackson, C.J. | | Deposit date: | 2017-06-04 | | Release date: | 2017-08-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of an Insecticide Sequestering Carboxylesterase from the Disease Vector Culex quinquefasciatus: What Makes an Enzyme a Good Insecticide Sponge?
Biochemistry, 56, 2017
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5U5R
 | | Crystal Structure and X-ray Diffraction Data Collection of Importin-alpha from Mus musculus Complexed with a PMS2 NLS Peptide | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Importin subunit alpha-1, Mismatch repair endonuclease PMS2 | | Authors: | Barros, A.C, Takeda, A.A, Dreyer, T.R, Velazquez-Campoy, A, Kobe, B, Fontes, M.R. | | Deposit date: | 2016-12-07 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | DNA mismatch repair proteins MLH1 and PMS2 can be imported to the nucleus by a classical nuclear import pathway.
Biochimie, 146, 2018
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