8BRV
| Escherichia coli methionyl-tRNA synthetase mutant L13M,I297C complexed with beta3-methionine. | Descriptor: | (3R)-3-amino-5-(methylsulfanyl)pentanoic acid, CITRIC ACID, Methionine--tRNA ligase, ... | Authors: | Schmitt, E, Mechulam, Y, Nigro, G, Opuu, V, Lazennec-Schurdevin, C, Simonson, T. | Deposit date: | 2022-11-24 | Release date: | 2023-08-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Redesigning methionyl-tRNA synthetase for beta-methionine activity with adaptive landscape flattening and experiments. Protein Sci., 32, 2023
|
|
8BRX
| Escherichia coli methionyl-tRNA synthetase mutant L13C,I297C complexed with beta-3-methionine | Descriptor: | (3R)-3-amino-5-(methylsulfanyl)pentanoic acid, CITRIC ACID, Methionine--tRNA ligase, ... | Authors: | Schmitt, E, Mechulam, Y, Nigro, G, Opuu, V, Lazennec-Schurdevin, C, Simonson, T. | Deposit date: | 2022-11-24 | Release date: | 2023-08-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Redesigning methionyl-tRNA synthetase for beta-methionine activity with adaptive landscape flattening and experiments. Protein Sci., 32, 2023
|
|
8BRU
| Escherichia coli methionyl-tRNA synthetase mutant L13M,I297C | Descriptor: | CITRIC ACID, Methionine--tRNA ligase, ZINC ION | Authors: | Schmitt, E, Mechulam, Y, Nigro, G, Opuu, V, Lazennec-Schurdevin, C, Simonson, T. | Deposit date: | 2022-11-24 | Release date: | 2023-08-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Redesigning methionyl-tRNA synthetase for beta-methionine activity with adaptive landscape flattening and experiments. Protein Sci., 32, 2023
|
|
7PWM
| PARP15 catalytic domain in complex with OUL252 | Descriptor: | 4-(cyclohexylmethoxy)-2-methoxy-benzamide, DIMETHYL SULFOXIDE, 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 (1.35 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
|
|
7PWQ
| PARP15 catalytic domain in complex with OUL240 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(cyclohexylmethoxy)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 (1.7 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
|
|
7PX7
| PARP15 catalytic domain in complex with OUL242 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-10-08 | 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
|
|
7PWK
| PARP15 catalytic domain in complex with OUL239 | Descriptor: | 4-(cyclopropylmethoxy)benzamide, 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
|
|
8EPJ
| Co-crystal structure of Chaetomium glucosidase with compound 17 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-05 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
7PWW
| PARP15 catalytic domain in complex with OUL224 | Descriptor: | 6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Murthy, S, Nizi, M.G, Lehtio, L. | Deposit date: | 2021-10-07 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 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
|
|
8EGV
| Co-crystal structure of Chaetomium glucosidase with compound 12 | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-13 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EHP
| Co-crystal structure of Chaetomium glucosidase with compound 13 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-14 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EID
| Co-crystal structure of Chaetomium glucosidase with compound 14 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-14 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8ELE
| Co-crystal structure of Chaetomium glucosidase with compound 16 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-23 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EQX
| Co-crystal structure of Chaetomium glucosidase with compound 21 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-10 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8ETL
| Co-crystal structure of Chaetomium glucosidase with compound 24 | Descriptor: | (1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8ETO
| Co-crystal structure of Chaetomium glucosidase with compound 25 | Descriptor: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EUR
| Co-crystal structure of Chaetomium glucosidase with compound 26 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EUT
| Co-crystal structure of Chaetomium glucosidase with compound 27 | Descriptor: | (2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EUX
| Co-crystal structure of Chaetomium glucosidase with compound 28 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EPR
| Co-crystal structure of Chaetomium glucosidase with compound 19 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-06 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8BOG
| Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 7 | Descriptor: | Ephrin type-A receptor 2, ~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide | Authors: | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | Deposit date: | 2022-11-15 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor. Chemistry, 29, 2023
|
|
8BOM
| Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 14 | Descriptor: | Ephrin type-A receptor 2, ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | Authors: | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | Deposit date: | 2022-11-15 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor. Chemistry, 29, 2023
|
|
8EKN
| Co-crystal structure of Chaetomium glucosidase with compound 15 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-21 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8EPO
| Co-crystal structure of Chaetomium glucosidase with compound 18 | Descriptor: | (3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-06 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
|
|
8BOH
| Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 8 | Descriptor: | 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2 | Authors: | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | Deposit date: | 2022-11-15 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor. Chemistry, 29, 2023
|
|