4WFR
| Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation T232A, complexed with 2'-AMP | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ADENOSINE-2'-MONOPHOSPHATE | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | Deposit date: | 2014-09-17 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase. Sci Rep, 5, 2015
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8GHJ
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8HHU
| Crystal structure of the SARS-CoV-2 main protease in complex with SY110 | Descriptor: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide, 3C-like proteinase nsp5 | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | Deposit date: | 2022-11-17 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.258 Å) | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants. Signal Transduct Target Ther, 8, 2023
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7OC1
| Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with Platensimycin | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
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7OC0
| Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid | Descriptor: | (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
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7O46
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | Authors: | Talibov, V.O. | Deposit date: | 2021-04-05 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7OC8
| Trichoderma reesei Cel7A E212Q mutant in complex with pNPL | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | Deposit date: | 2021-04-26 | Release date: | 2022-03-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
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7NYT
| Trichoderma reesei Cel7A E212Q mutant in complex with lactose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | Deposit date: | 2021-03-23 | Release date: | 2022-03-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
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7ORW
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00265 | Descriptor: | 1H-benzimidazol-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7ORU
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00221 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7ORV
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00239 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7ORR
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00022 | Descriptor: | 4-PHENYL-1H-IMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7OOM
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7OS7
| Circular permutant of ribosomal protein S6, swap helix 2, L75A, A92K mutant | Descriptor: | 30S ribosomal protein S6,30S ribosomal protein S6 | Authors: | Wang, H, Logan, D.T, Oliveberg, M. | Deposit date: | 2021-06-08 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Circular permutant of ribosomal protein S6, swap helix 2, L75A, A92K mutant To Be Published
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7Q47
| Endolysin from bacteriophage Enc34, catalytic domain | Descriptor: | CHLORIDE ION, Endolysin, SODIUM ION | Authors: | Cernooka, E, Rumnieks, J, Kazaks, A, Tars, K. | Deposit date: | 2021-10-29 | Release date: | 2021-11-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Diversity of the lysozyme fold: structure of the catalytic domain from an unusual endolysin encoded by phage Enc34. Sci Rep, 12, 2022
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7PWS
| PARP15 catalytic domain in complex with OUL255 | Descriptor: | 6-(cyclobutylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-10-07 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15. Eur.J.Med.Chem., 237, 2022
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7PWR
| PARP15 catalytic domain in complex with OUL254 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(cyclopentylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-10-07 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15. Eur.J.Med.Chem., 237, 2022
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7PWU
| PARP15 catalytic domain in complex with OUL256 | Descriptor: | 6-(cyclopropylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-10-07 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15. Eur.J.Med.Chem., 237, 2022
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7PQR
| LsAA9A expressed in E. coli | Descriptor: | ACETATE ION, Auxiliary activity 9, CHLORIDE ION, ... | Authors: | Muderspach, S.J, Metherall, J, Ipsen, J, Rollan, C.H, Norholm, M, Johansen, K.S, Lo Leggio, L. | Deposit date: | 2021-09-20 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding. Iucrj, 9, 2022
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7PXW
| LPMO, expressed in E.coli, in complex with Cellotetraose | Descriptor: | Auxiliary activity 9, CHLORIDE ION, COPPER (II) ION, ... | Authors: | Banerjee, S, Muderspach, S.J, Tandrup, T, Ipsen, J, Rollan, C.H, Norholm, M, Johansen, K.S, Lo Leggio, L. | Deposit date: | 2021-10-08 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding. Iucrj, 9, 2022
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7PXS
| Room temperature X-ray structure of LPMO at 1.91x10^3 Gy | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, COPPER (II) ION | Authors: | Tandrup, T, Muderspach, S.J, Banerjee, S, Lo Leggio, L. | Deposit date: | 2021-10-08 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding. Iucrj, 9, 2022
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9F0E
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9EZZ
| Bacterial histone protein HBb from Bdellovibrio bacteriovorus bound to DNA | Descriptor: | DNA (5'-D(P*AP*GP*CP*CP*C)-3'), DNA (5'-D(P*GP*GP*GP*CP*T)-3'), PHOSPHATE ION, ... | Authors: | Hu, Y, Albrecht, R, Hartmann, M.D. | Deposit date: | 2024-04-14 | Release date: | 2024-06-26 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Bacterial histone HBb from Bdellovibrio bacteriovorus compacts DNA by bending. Nucleic Acids Res., 52, 2024
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5LRC
| Crystal structure of Glycogen Phosphorylase in complex with KS114 | Descriptor: | (1S)-1,5-anhydro-1-(5-phenyl-4H-1,2,4-triazol-3-yl)-D-glucitol, Glycogen phosphorylase, muscle form, ... | Authors: | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2016-08-18 | Release date: | 2017-06-14 | Last modified: | 2020-08-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | van der Waals interactions govern C-beta-d-glucopyranosyl triazoles' nM inhibitory potency in human liver glycogen phosphorylase. J. Struct. Biol., 199, 2017
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5LK6
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