6MTJ
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![BU of 6mtj by Molmil](/molmil-images/mine/6mtj) | Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies 3H109L and 35O22 at 2.9 Angstrom | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lai, Y.-T, Kwong, P.D. | Deposit date: | 2018-10-19 | Release date: | 2019-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.336 Å) | Cite: | Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry. Nat Commun, 10, 2019
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6MUF
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![BU of 6muf by Molmil](/molmil-images/mine/6muf) | |
6MTN
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![BU of 6mtn by Molmil](/molmil-images/mine/6mtn) | |
6MU8
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![BU of 6mu8 by Molmil](/molmil-images/mine/6mu8) | |
9RSA
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![BU of 9rsa by Molmil](/molmil-images/mine/9rsa) | |
7AJ4
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![BU of 7aj4 by Molmil](/molmil-images/mine/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
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7AKH
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![BU of 7akh by Molmil](/molmil-images/mine/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
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7AKB
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![BU of 7akb by Molmil](/molmil-images/mine/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
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7AJY
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![BU of 7ajy by Molmil](/molmil-images/mine/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
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7AKL
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![BU of 7akl by Molmil](/molmil-images/mine/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
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7AJ2
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![BU of 7aj2 by Molmil](/molmil-images/mine/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
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7AJ8
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![BU of 7aj8 by Molmil](/molmil-images/mine/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
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7AKF
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![BU of 7akf by Molmil](/molmil-images/mine/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
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7AJ7
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![BU of 7aj7 by Molmil](/molmil-images/mine/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
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7AJS
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![BU of 7ajs by Molmil](/molmil-images/mine/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
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7AJ5
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![BU of 7aj5 by Molmil](/molmil-images/mine/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
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7AJM
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![BU of 7ajm by Molmil](/molmil-images/mine/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
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7AKA
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![BU of 7aka by Molmil](/molmil-images/mine/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
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7AK2
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![BU of 7ak2 by Molmil](/molmil-images/mine/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
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7AJV
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![BU of 7ajv by Molmil](/molmil-images/mine/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
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7AJA
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![BU of 7aja by Molmil](/molmil-images/mine/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
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7AJW
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![BU of 7ajw by Molmil](/molmil-images/mine/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
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7ATM
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![BU of 7atm by Molmil](/molmil-images/mine/7atm) | Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1) | Descriptor: | (3-(1H-tetrazol-5-yl)phenyl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Newman, H, Bellini, B, Dowson, C.G. | Deposit date: | 2020-10-30 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.582 Å) | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7ATO
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![BU of 7ato by Molmil](/molmil-images/mine/7ato) | Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2) | Descriptor: | (5-methyl-1H-indazol-6-yl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Newman, H, Bellini, B, Dowson, C.G. | Deposit date: | 2020-10-30 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.587 Å) | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7AU0
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![BU of 7au0 by Molmil](/molmil-images/mine/7au0) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7) | Descriptor: | Peptidoglycan D,D-transpeptidase FtsI, methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate | Authors: | Newman, H, Bellini, B, Dowson, C.G. | Deposit date: | 2020-11-02 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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