5Z2C
 
 | | Crystal structure of ALPK-1 N-terminal domain in complex with ADP-heptose | | Descriptor: | Alpha-protein kinase 1, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate | | Authors: | Ding, J, She, Y, Shao, F. | | Deposit date: | 2018-01-02 | | Release date: | 2018-08-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.594 Å) | | Cite: | Alpha-kinase 1 is a cytosolic innate immune receptor for bacterial ADP-heptose.
Nature, 561, 2018
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6DTN
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6D66
 | | Crystal structure of the human dual specificity 1 catalytic domain (C258S) as a maltose binding protein fusion in complex with the designed AR protein mbp3_16 | | Descriptor: | 1,2-ETHANEDIOL, D-ALANINE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gumpena, R, Waugh, D.S, Lountos, G.T. | | Deposit date: | 2018-04-20 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.226 Å) | | Cite: | MBP-binding DARPins facilitate the crystallization of an MBP fusion protein.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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3KLB
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5IZC
 | | Trypanosoma brucei PTR1 in complex with inhibitor F032 | | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Pozzi, C, Landi, G, Di Pisa, F, Mangani, S. | | Deposit date: | 2016-03-25 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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6DAS
 | | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | | Descriptor: | N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide, WD repeat-containing protein 5 | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2018-05-01 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
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3KRB
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3KLM
 | | 17beta-HSD1 in complex with DHT | | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Estradiol 17-beta-dehydrogenase 1, GLYCEROL | | Authors: | Mazumdar, M. | | Deposit date: | 2009-11-08 | | Release date: | 2010-04-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 17beta-hydroxysteroid dehydrogenase type 1 stimulates breast cancer by dihydrotestosterone inactivation in addition to estradiol production.
Mol.Endocrinol., 24, 2010
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8TJC
 | | Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 8a | | Descriptor: | (6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sudom, A, Min, X. | | Deposit date: | 2023-07-20 | | Release date: | 2023-12-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Imidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors.
J.Med.Chem., 66, 2023
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7WET
 | | Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela | | Descriptor: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, Peroxiredoxin-1 | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2021-12-24 | | Release date: | 2022-12-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1.
Signal Transduct Target Ther, 8, 2023
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5G4H
 | | 1.50 A resolution catechol (1,2-dihydroxybenzene) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, CATECHOL, HYDROXIDE ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2016-05-13 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inactivation of Urease by Catechol: Kinetics and Structure.
J.Inorg.Biochem., 166, 2016
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8TGO
 | | Crystal structure of the BG505 triple tandem trimer gp140 HIV-1 Env in complex with PGT124 and 35O22 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv, ... | | Authors: | Xian, Y, Yuan, M, Wilson, I.A. | | Deposit date: | 2023-07-12 | | Release date: | 2024-04-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (5.75 Å) | | Cite: | Triple tandem trimer immunogens for HIV-1 and influenza nucleic acid-based vaccines.
Npj Vaccines, 9, 2024
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3LC7
 | | Crystal Structure of apo Glyceraldehyde-3-phosphate dehydrogenase 1 (GAPDH1) from methicllin resistant Staphylococcus aureus (MRSA252) | | Descriptor: | GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase 1 | | Authors: | Mukherjee, S, Dutta, D, Saha, B, Das, A.K. | | Deposit date: | 2010-01-10 | | Release date: | 2010-08-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of glyceraldehyde-3-phosphate dehydrogenase 1 from methicillin-resistant Staphylococcus aureus MRSA252 provides novel insights into substrate binding and catalytic mechanism.
J.Mol.Biol., 401, 2010
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4ZXE
 | | X-ray crystal structure of chitosan-binding module 1 derived from chitosanase/glucanase from Paenibacillus sp. IK-5. | | Descriptor: | 1,2-ETHANEDIOL, Glucanase/Chitosanase, SULFATE ION | | Authors: | Shinya, S, Oi, H, Kitaoku, Y, Ohnuma, T, Numata, T, Fukamizo, T. | | Deposit date: | 2015-05-20 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mechanism of chitosan recognition by CBM32 carbohydrate-binding modules from a Paenibacillus sp. IK-5 chitosanase/glucanase
Biochem.J., 473, 2016
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3LC1
 | | Crystal Structure of H178N mutant of Glyceraldehyde-3-phosphate-dehydrogenase 1 (GAPDH 1) from Staphylococcus aureus MRSA252 complexed with NAD at 2.0 angstrom resolution. | | Descriptor: | GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Mukherjee, S, Dutta, D, Saha, B, Das, A.K. | | Deposit date: | 2010-01-09 | | Release date: | 2010-08-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of glyceraldehyde-3-phosphate dehydrogenase 1 from methicillin-resistant Staphylococcus aureus MRSA252 provides novel insights into substrate binding and catalytic mechanism.
J.Mol.Biol., 401, 2010
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5M17
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-1,2-dideoxymannose | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-10-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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5H9X
 | | Crystal structure of GH family 64 laminaripentaose-producing beta-1,3-glucanase from Paenibacillus barengoltzii | | Descriptor: | beta-1,3-glucanase | | Authors: | Zhen, Q, Yan, Q, Yang, S, Jiang, Z, You, X. | | Deposit date: | 2015-12-29 | | Release date: | 2017-02-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | The recognition mechanism of triple-helical beta-1,3-glucan by a beta-1,3-glucanase
Chem. Commun. (Camb.), 53, 2017
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5EHL
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-28 | | Release date: | 2016-11-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
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3M07
 | | 1.4 Angstrom Resolution Crystal Structure of Putative alpha Amylase from Salmonella typhimurium. | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-03-02 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 1.4 Angstrom Resolution Crystal Structure of Putative alpha Amylase from Salmonella typhimurium.
TO BE PUBLISHED
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4NDN
 | | Structural insights of MAT enzymes: MATa2b complexed with SAM and PPNP | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Murray, B, Antonyuk, S.V, Marina, A, Lu, S.C, Mato, J.M, Hasnain, S.S, Rojas, A.L. | | Deposit date: | 2013-10-27 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure and function study of the complex that synthesizes S-adenosylmethionine.
IUCrJ, 1, 2014
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5JMW
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC50 and manganese | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-29 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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9FZ2
 | | Crystal structure of Amylase 5 (Amy5) from Ruminococcus bromii covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe | | Descriptor: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 8-azanyloctan-1-ol, Alpha-amylase, ... | | Authors: | Pickles, I.B, Moroz, O, Davies, G. | | Deposit date: | 2024-07-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Precision Activity-Based alpha-Amylase Probes for Dissection and Annotation of Linear and Branched-Chain Starch-Degrading Enzymes.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9FYZ
 | | Crystal structure of SusA amylase from Bacteroides thetaiotaomicron covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe | | Descriptor: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, CALCIUM ION, IMIDAZOLE, ... | | Authors: | Pickles, I.B, Moroz, O, Davies, G. | | Deposit date: | 2024-07-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Precision Activity-Based alpha-Amylase Probes for Dissection and Annotation of Linear and Branched-Chain Starch-Degrading Enzymes.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7QSD
 | | Bovine complex I in the active state at 3.1 A | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-01-13 | | Release date: | 2022-03-02 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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9DBK
 | | Full-length apo human voltage-gated sodium channel 1.8 (NaV1.8) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Neumann, B, McCarthy, S, Gonen, S. | | Deposit date: | 2024-08-23 | | Release date: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Structural basis of inhibition of human Na V 1.8 by the tarantula venom peptide Protoxin-I.
Nat Commun, 16, 2025
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