3SDN
| Structure of G65I sperm whale myoglobin mutant | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Myoglobin, ... | Authors: | Lebioda, L, Huang, X. | Deposit date: | 2011-06-09 | Release date: | 2011-11-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Amphitrite ornata Dehaloperoxidase (DHP): Investigations of Structural Factors That Influence the Mechanism of Halophenol Dehalogenation Using "Peroxidase-like" Myoglobin Mutants and "Myoglobin-like" DHP Mutants. Biochemistry, 50, 2011
|
|
5QTT
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
|
|
5QTU
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
|
|
5QTW
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5QTV
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5QTX
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5QTY
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6IF3
| Complex structure of Rab35 and its effector ACAP2 | Descriptor: | Arf-GAP with coiled-coil, ANK repeat and PH domain-containing protein 2, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Lin, L, Zhu, J, Zhang, R. | Deposit date: | 2018-09-18 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rab35/ACAP2 and Rab35/RUSC2 Complex Structures Reveal Molecular Basis for Effector Recognition by Rab35 GTPase. Structure, 27, 2019
|
|
3V45
| Crystal Structure of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium Target OR130 | Descriptor: | CHLORIDE ION, SODIUM ION, Serine hydrolase OSH55 | Authors: | Kuzin, A, Su, M, Seetharaman, J, Maglaqui, M, Xiao, R, Kohan, E, Rajagopalan, S, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-12-14 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy. Nat.Chem.Biol., 10, 2014
|
|
6LUS
| Crystal structure of the Mengla Virus VP30 C-terminal domain | Descriptor: | Minor nucleoprotein VP30 | Authors: | Dong, S.S, Wen, K.N, Chu, H.G, Wang, C.H, Qin, X.C. | Deposit date: | 2020-01-30 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of the Mengla virus VP30 C-terminal domain. Biochem.Biophys.Res.Commun., 525, 2020
|
|
5NDF
| Small-molecule inhibition of ppGalNAc-Ts selectively reduces mucin-type O-glycosylation | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, MANGANESE (II) ION, ... | Authors: | Hurtado-Guerrero, R, De las Rivas, M. | Deposit date: | 2017-03-08 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The small molecule luteolin inhibits N-acetyl-alpha-galactosaminyltransferases and reduces mucin-type O-glycosylation of amyloid precursor protein. J. Biol. Chem., 292, 2017
|
|
3T34
| Arabidopsis thaliana dynamin-related protein 1A (AtDRP1A) in prefission state | Descriptor: | Dynamin-related protein 1A, LINKER, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Yan, L.M, Ma, Y.Y, Sun, Y.N, Lou, Z.Y. | Deposit date: | 2011-07-24 | Release date: | 2012-06-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.405 Å) | Cite: | Structural basis for mechanochemical role of Arabidopsis thaliana dynamin-related protein in membrane fission J Mol Cell Biol, 3, 2011
|
|
8TB2
| |
5QQP
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
|
|
5QQO
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
|
|
2ICT
| Crystal structure of the bacterial antitoxin HigA from Escherichia coli at pH 8.5. Northeast Structural Genomics TARGET ER390. | Descriptor: | antitoxin higa | Authors: | Arbing, M.A, Abashidze, M, Hurley, J.M, Zhao, L, Janjua, H, Cunningham, K, Ma, L.C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Inouye, M, Woychik, N.A, Montelione, G.T, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2006-09-13 | Release date: | 2006-09-26 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystal Structures of Phd-Doc, HigA, and YeeU Establish Multiple Evolutionary Links between Microbial Growth-Regulating Toxin-Antitoxin Systems. Structure, 18, 2010
|
|
2H28
| Crystal structure of YeeU from E. coli. Northeast Structural Genomics target ER304 | Descriptor: | CHLORIDE ION, GLYCEROL, Hypothetical protein yeeU, ... | Authors: | Arbing, M, Su, M, Benach, J, Karpowich, N.K, Jiang, M, Xiao, R, Cunningham, K, Ma, L.-C, Chen, C.X, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2006-05-18 | Release date: | 2006-07-18 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of Phd-Doc, HigA, and YeeU Establish Multiple Evolutionary Links between Microbial Growth-Regulating Toxin-Antitoxin Systems. Structure, 18, 2010
|
|
8XKF
| Crystal structure of Helicobacter pylori IspDF with substrate CTP | Descriptor: | 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ... | Authors: | Chen, X, Wu, D. | Deposit date: | 2023-12-23 | Release date: | 2024-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes. Int J Antimicrob Agents, 63, 2024
|
|
8XKG
| Crystal structure of Acinetobacter baumannii IspD | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, GLYCEROL | Authors: | Chen, X, Wu, D. | Deposit date: | 2023-12-23 | Release date: | 2024-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes. Int J Antimicrob Agents, 63, 2024
|
|
8XHU
| Crystal structure of Helicobacter pylori IspDF | Descriptor: | 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ... | Authors: | Chen, X, Wu, D. | Deposit date: | 2023-12-18 | Release date: | 2024-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes. Int J Antimicrob Agents, 63, 2024
|
|
3FMW
| The crystal structure of MtmOIV, a Baeyer-Villiger monooxygenase from the mithramycin biosynthetic pathway in Streptomyces argillaceus. | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Oxygenase | Authors: | Noinaj, N, Beam, M.P, Wang, C, Rohr, J. | Deposit date: | 2008-12-22 | Release date: | 2009-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Crystal structure of Baeyer-Villiger monooxygenase MtmOIV, the key enzyme of the mithramycin biosynthetic pathway . Biochemistry, 48, 2009
|
|
8Q5Z
| |
1AF0
| SERRATIA PROTEASE IN COMPLEX WITH INHIBITOR | Descriptor: | CALCIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamide, SERRATIA PROTEASE, ... | Authors: | Baumann, U. | Deposit date: | 1997-03-20 | Release date: | 1998-03-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of the 50 kDa Metallo Protease from S. Marcescens in Complex with the Synthetic Inhibitor Cbz-Leu-Ala-Nhoh To be Published
|
|
7WGX
| SARS-CoV-2 spike glycoprotein trimer in closed state after treatment with Cathepsin L | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, ... | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | Deposit date: | 2021-12-29 | Release date: | 2023-01-04 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
|
|
7WGY
| SARS-CoV-2 spike glycoprotein trimer in Intermediate state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | Deposit date: | 2021-12-29 | Release date: | 2023-01-04 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
|
|