6YBG
| Structure of Mcl-1 in complex with compound 2g | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | Deposit date: | 2020-03-17 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor. J.Med.Chem., 63, 2020
|
|
6YJV
| Crystal structure of unliganded MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with UDP-2-deoxy-2-fluoroglucose and biantennary pentasaccharide M592 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose, ... | Authors: | Wu, L, Darby, J.F, Gilio, A.K, Davies, G.J. | Deposit date: | 2020-04-04 | Release date: | 2020-08-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V Acs Catalysis, 2020
|
|
6YJU
| Crystal structure of MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with UDP and biantennary pentasaccharide M592 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose, ... | Authors: | Wu, L, Darby, J.F, Gilio, A.K, Davies, G.J. | Deposit date: | 2020-04-04 | Release date: | 2020-08-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V Acs Catalysis, 2020
|
|
6YJR
| Crystal structure of unliganded MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain. | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A, ... | Authors: | Wu, L, Darby, J.F, Gilio, A.K, Davies, G.J. | Deposit date: | 2020-04-04 | Release date: | 2020-08-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V Acs Catalysis, 2020
|
|
1YCB
| DISTAL POCKET POLARITY IN LIGAND BINDING TO MYOGLOBIN: DEOXY AND CARBONMONOXY FORMS OF A THREONINE68 (E11) MUTANT INVESTIGATED BY X-RAY CRYSTALLOGRAPHY AND INFRARED SPECTROSCOPY | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Cameron, A.D, Smerdon, S.J, Wilkinson, A.J, Habash, J, Helliwell, J.R. | Deposit date: | 1993-08-10 | Release date: | 1994-01-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Distal pocket polarity in ligand binding to myoglobin: deoxy and carbonmonoxy forms of a threonine68(E11) mutant investigated by X-ray crystallography and infrared spectroscopy. Biochemistry, 32, 1993
|
|
1YCA
| DISTAL POCKET POLARITY IN LIGAND BINDING TO MYOGLOBIN: DEOXY AND CARBONMONOXY FORMS OF A THREONINE68 (E11) MUTANT INVESTIGATED BY X-RAY CRYSTALLOGRAPHY AND INFRARED SPECTROSCOPY | Descriptor: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Cameron, A.D, Smerdon, S.J, Wilkinson, A.J, Habash, J, Helliwell, J.R. | Deposit date: | 1993-08-10 | Release date: | 1994-01-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Distal pocket polarity in ligand binding to myoglobin: deoxy and carbonmonoxy forms of a threonine68(E11) mutant investigated by X-ray crystallography and infrared spectroscopy. Biochemistry, 32, 1993
|
|
7AJA
| Structure of DYRK1A in complex with compound 28 | Descriptor: | 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJW
| Structure of DYRK1A in complex with compound 46 | Descriptor: | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AKE
| Structure of DYRK1A in complex with compound 58 | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJ4
| Structure of DYRK1A in complex with compound 5 | Descriptor: | 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AKH
| Structure of DYRK2 in complex with compound 58 | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-10-01 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AKB
| Structure of DYRK1A in complex with compound 56 | Descriptor: | 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJY
| Structure of DYRK1A in complex with compound 51 | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AKL
| Structure of DYRK1A in complex with compound 50 | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-10-01 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJ2
| Structure of DYRK1A in complex with compound 3 | Descriptor: | 4-(4-methoxyphenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJ8
| Structure of DYRK1A in complex with compound 25 | Descriptor: | 4-(1-benzofuran-5-yl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AKF
| Structure of DYRK2 in complex with compound 50 | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJ7
| Structure of DYRK1A in complex with compound 16 | Descriptor: | 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJS
| Structure of DYRK1A in complex with compound 33 | Descriptor: | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJ5
| Structure of DYRK1A in complex with compound 10 | Descriptor: | 4-(1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJM
| Structure of DYRK1A in complex with compound 32 | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AKA
| Structure of DYRK1A in complex with compound 54 | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AK2
| Structure of DYRK1A in complex with compound 53 | Descriptor: | 4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7AJV
| Structure of DYRK1A in complex with compound 38 | Descriptor: | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
|
|
7CID
| Crystal structure of P.aeruginosa LpxC in complex with inhibitor | Descriptor: | 1-[3-(4-chlorophenyl)propyl]imidazole, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | Deposit date: | 2020-07-07 | Release date: | 2020-12-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
|
|