7SD9
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48 | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | Authors: | Yang, K.S, Liu, W.R. | Deposit date: | 2021-09-29 | Release date: | 2022-11-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
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6B5F
| Crystal structure of nicotinate mononucleotide-5,6-dimethylbenzimidazole phosphoribosyltransferase CobT from Yersinia enterocolitica | Descriptor: | CHLORIDE ION, GLYCEROL, Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase, ... | Authors: | Stogios, P.J, Skarina, T, McChesney, C, Grimshaw, T, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-09-29 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of nicotinate mononucleotide-5,6-dimethylbenzimidazole phosphoribosyltransferase CobT from Yersinia enterocolitica To Be Published
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7SDC
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09 | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Liu, W.R. | Deposit date: | 2021-09-29 | Release date: | 2022-11-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
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6B65
| IMPase (AF2372) R92Q/K164E | Descriptor: | DI(HYDROXYETHYL)ETHER, Fructose-1,6-bisphosphatase/inositol-1-monophosphatase, ISOPROPYL ALCOHOL, ... | Authors: | Goldstein, R.I, Roberts, M. | Deposit date: | 2017-10-01 | Release date: | 2018-10-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Osmolyte binding capacity of a dual action IMPase/FBPase (AF2372) To Be Published
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2GR9
| Crystal structure of P5CR complexed with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLUTAMIC ACID, Pyrroline-5-carboxylate reductase 1 | Authors: | Meng, Z, Lou, Z, Liu, Z, Rao, Z. | Deposit date: | 2006-04-23 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of human pyrroline-5-carboxylate reductase J.Mol.Biol., 359, 2006
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6APZ
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5HGB
| HLA*A2402 complexed with HIV nef138 8mer epitope | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-24 alpha chain, ... | Authors: | Shi, Y, Qi, J, Gao, G.F. | Deposit date: | 2016-01-08 | Release date: | 2016-06-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Effects of a Single Escape Mutation on T Cell and HIV-1 Co-adaptation. Cell Rep, 15, 2016
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6AXP
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6BBS
| Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Kovalevsky, A, Aggarwal, M, McKenna, R. | Deposit date: | 2017-10-19 | Release date: | 2018-02-28 | Last modified: | 2024-03-13 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation. Structure, 26, 2018
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5H5Z
| Crystal structure of bony fish MHC class I, peptide and B2m II | Descriptor: | Beta-2-microglobulin, MHC class I antigen, peptide chain | Authors: | Chen, Z, Zhang, N, Qi, J, Li, X, Chen, R, Wang, Z, Gao, F.G, Xia, C. | Deposit date: | 2016-11-10 | Release date: | 2017-11-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | The Mechanism of beta 2m Molecule-Induced Changes in the Peptide Presentation Profile in a Bony Fish. Iscience, 23, 2020
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6BBZ
| Room temperature neutron/X-ray structure of sisomicin bound AAC-VIa | Descriptor: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, AAC 3-VI protein, MAGNESIUM ION | Authors: | Cuneo, M.J, Kumar, P. | Deposit date: | 2017-10-20 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | A low-barrier hydrogen bond mediates antibiotic resistance in a noncanonical catalytic triad. Sci Adv, 4, 2018
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6BC4
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7BG0
| Fusion of MBP and the backbone of the long-acting amylin analog AM833. | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Islet amyloid polypeptide, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Johansson, E. | Deposit date: | 2021-01-05 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Development of Cagrilintide, a Long-Acting Amylin Analogue. J.Med.Chem., 64, 2021
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7BJB
| 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-044 | Descriptor: | 14-3-3 protein sigma, 4-(4-methylphenyl)sulfonylmorpholine, CALCIUM ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-01-14 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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6BDP
| Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000071 (Compound 9c) Complex | Descriptor: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol, ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein | Authors: | Taylor, A.B. | Deposit date: | 2017-10-24 | Release date: | 2018-10-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents. ACS Med Chem Lett, 9, 2018
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6AV8
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2LEP
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5GS4
| Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist | Descriptor: | ARG-IAS-ILE-LEU-DNP-ARG-LEU-LEU-GLN, ESTRADIOL, Estrogen receptor, ... | Authors: | Xie, M, Wang, T, Li, Z.-G. | Deposit date: | 2016-08-13 | Release date: | 2017-08-30 | Last modified: | 2018-07-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis of Inhibition of ER alpha-Coactivator Interaction by High-Affinity N-Terminus Isoaspartic Acid Tethered Helical Peptides J. Med. Chem., 60, 2017
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5GSX
| Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide 142-2 | Descriptor: | 10-mer peptide from Spike protein, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | Deposit date: | 2016-08-17 | Release date: | 2017-06-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC. J. Immunol., 198, 2017
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5HF3
| Crystal structure of C-terminal modified Tau peptide-hybrid 201D with 14-3-3sigma | Descriptor: | 14-3-3 protein sigma, modified Tau peptide | Authors: | Bartel, M, Milroy, L.G, Brunsveld, L, Ottmann, C. | Deposit date: | 2016-01-06 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Stabilizer-Guided Inhibition of Protein-Protein Interactions. Angew.Chem.Int.Ed.Engl., 54, 2015
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5HGD
| HLA*A2402 complexed with HIV nef138 Y2F mutant 10mer epitope | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-24 alpha chain, ... | Authors: | Shi, Y, Qi, J, Gao, G.F. | Deposit date: | 2016-01-08 | Release date: | 2016-06-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Effects of a Single Escape Mutation on T Cell and HIV-1 Co-adaptation. Cell Rep, 15, 2016
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5H91
| LbDERA mutant-T29L/F163Y | Descriptor: | ACETIC ACID, Deoxyribose-phosphate aldolase | Authors: | Jiao, X.-C. | Deposit date: | 2015-12-25 | Release date: | 2016-12-28 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structure of 2-deoxyribose-5-phosphate aldolase LbDERAT29L/F163Y at 1.77 Angstroms resolution To Be Published
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5H5X
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5HTP
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5ZFH
| Mouse Kallikrein 7 | Descriptor: | Kallikrein-7 | Authors: | Sugawara, H. | Deposit date: | 2018-03-06 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones. Bioorg. Med. Chem., 26, 2018
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