8GXG
 
 | | The crystal structure of SARS-CoV-2 main protease in complex with 14a | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide | | Authors: | Zhao, Y, Zhao, J, Shao, M, Yang, H, Rao, Z. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure-based design of pan-coronavirus inhibitors targeting host cathepsin L and calpain-1.
Signal Transduct Target Ther, 9, 2024
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8GXH
 | | The crystal structure of SARS-CoV-2 main protease in complex with 14b | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide | | Authors: | Zhao, Y, Zhao, J, Shao, M, Yang, H, Rao, Z. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structure-based design of pan-coronavirus inhibitors targeting host cathepsin L and calpain-1.
Signal Transduct Target Ther, 9, 2024
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7W33
 | | The crystal structure of human CtsL in complex with 14a | | Descriptor: | N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2R,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide, Procathepsin L | | Authors: | Zhao, Y, Shao, M, Zhao, J, Yang, H, Rao, Z. | | Deposit date: | 2021-11-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-based design of pan-coronavirus inhibitors targeting host cathepsin L and calpain-1.
Signal Transduct Target Ther, 9, 2024
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7W34
 | | The crystal structure of human CtsL in complex with 14b | | Descriptor: | N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide, Procathepsin L | | Authors: | Zhao, Y, Shao, M, Zhao, J, Yang, H, Rao, Z. | | Deposit date: | 2021-11-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure-based design of pan-coronavirus inhibitors targeting host cathepsin L and calpain-1.
Signal Transduct Target Ther, 9, 2024
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5D5O
 | | HcgC from Methanocaldococcus jannaschii | | Descriptor: | SULFATE ION, Uncharacterized protein MJ0489 | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-11 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7A3V
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-18 | | Release date: | 2021-06-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A3X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-18 | | Release date: | 2021-06-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A6D
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | | Descriptor: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-25 | | Release date: | 2021-06-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A0B
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-07 | | Release date: | 2021-06-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A4K
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-19 | | Release date: | 2021-06-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A4X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7ADN
 | | apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | | Descriptor: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | | Deposit date: | 2020-09-15 | | Release date: | 2021-06-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A9E
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone | | Descriptor: | 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ... | | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | | Deposit date: | 2020-09-01 | | Release date: | 2021-06-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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1VZT
 | | ROLES OF INDIVIDUAL RESIDUES OF ALPHA-1,3 GALACTOSYLTRANSFERASES IN SUBSTRATE BINDING AND CATALYSIS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE, ... | | Authors: | Zhang, Y, Swaminathan, G.J, Deshpande, A, Natesh, R, Xie, X, Acharya, K.R, Brew, K. | | Deposit date: | 2004-05-26 | | Release date: | 2005-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Roles of Individual Enzyme-Substrate Interactions by Alpha-1,3-Galactosyltransferase in Catalysis and Specificity.
Biochemistry, 42, 2003
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5K5M
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3E3U
 | | Crystal structure of Mycobacterium tuberculosis peptide deformylase in complex with inhibitor | | Descriptor: | N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide, NICKEL (II) ION, Peptide deformylase | | Authors: | Meng, W, Xu, M, Pan, S, Koehn, J. | | Deposit date: | 2008-08-08 | | Release date: | 2009-01-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Peptide deformylase inhibitors of Mycobacterium tuberculosis: synthesis, structural investigations, and biological results.
Bioorg.Med.Chem.Lett., 18, 2008
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7PZR
 | | Cryo-EM structure of POLRMT in free form. | | Descriptor: | DNA-directed RNA polymerase, mitochondrial | | Authors: | Das, H, Hallberg, B.M. | | Deposit date: | 2021-10-13 | | Release date: | 2022-11-16 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Non-coding 7S RNA inhibits transcription via mitochondrial RNA polymerase dimerization.
Cell, 185, 2022
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7PZP
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6IWK
 | | The Structure of Maltooligosaccharide-forming Amylase from Pseudomonas saccharophila STB07 | | Descriptor: | CALCIUM ION, GLYCEROL, Glucan 1,4-alpha-maltotetraohydrolase | | Authors: | Li, Z.F, Ban, X.F, Zhang, Z.Q, Li, C.M, Gu, Z.B, Jin, T.C, Li, Y.L, Shang, Y.H. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Structure of maltotetraose-forming amylase from Pseudomonas saccharophila STB07 provides insights into its product specificity.
Int.J.Biol.Macromol., 154, 2020
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6VG5
 | | DengueV-2 Capsid ST148 inhibitor Complex | | Descriptor: | 3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide, Capsid premembrane protein, GLYCEROL, ... | | Authors: | White, M, Xia, H, Shi, P. | | Deposit date: | 2020-01-07 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A cocrystal structure of dengue capsid protein in complex of inhibitor.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5D4T
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5D4V
 | | HcgC with SAH and a guanylylpyridinol (GP) derivative | | Descriptor: | 5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5D5T
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5D4U
 | | SAM-bound HcgC from Methanocaldococcus jannaschii | | Descriptor: | S-ADENOSYLMETHIONINE, SULFATE ION, Uncharacterized protein MJ0489 | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
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9KQV
 | | Cryo-EM structure of MPXV core protease in complex with aloxistatin(E64d) | | Descriptor: | Core protease I7, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | | Authors: | Lan, W, You, T, Li, D, Dong, X, Wang, H, Xu, J, Wang, W, Gao, Y, Yang, H. | | Deposit date: | 2024-11-27 | | Release date: | 2025-03-12 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | Substrate recognition and cleavage mechanism of the monkeypox virus core protease.
Nature, 643, 2025
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