6SPL
| Fragment KCL615 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-09-01 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SO1
| Fragment N13569a in complex with MAP kinase p38-alpha | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOI
| Fragment N13788a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOT
| Fragment N11290a in complex with MAP kinase p38-alpha | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SO4
| Fragment RZ132 in complex with MAP kinase p38-alpha | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOD
| Fragment N14056a in complex with MAP kinase p38-alpha | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOV
| Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-30 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SP9
| Fragment KCL802 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-31 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOU
| Fragment N13565a in complex with MAP kinase p38-alpha | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Q5N
| Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-L24Nle | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CC-Hex*-L24Nle, GLYCEROL | Authors: | Wood, C.W, Beesley, J.L, Rhys, G.G, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5R
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-LL-KgEb | Descriptor: | CC-Hex*-LL-KgEb, GLYCEROL | Authors: | Beesley, J.L, Rhys, G.G, Wood, C.W, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5H
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24D | Descriptor: | AMMONIUM ION, CC-Hex*-L24D, SULFATE ION | Authors: | Wood, C.W, Beesley, J.L, Rhys, G.G, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5K
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24K | Descriptor: | AMMONIUM ION, CC-Hex*-L24K, GLYCEROL, ... | Authors: | Wood, C.W, Beesley, J.L, Rhys, G.G, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5Q
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex-KgEb | Descriptor: | CC-Hex-KgEb, L(+)-TARTARIC ACID | Authors: | Zaccai, N.R, Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5J
| Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-L24E | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CC-Hex*-L24E | Authors: | Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5M
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24Dab | Descriptor: | CC-Hex*-L24Dab, SODIUM ION | Authors: | Wood, C.W, Beesley, J.L, Rhys, G.G, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5I
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24E | Descriptor: | AMMONIUM ION, CC-Hex*-L24E, SULFATE ION | Authors: | Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5L
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24H | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CC-Hex*-L24H | Authors: | Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5P
| Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-II | Descriptor: | CC-Hex*-II, GLYCEROL, PHOSPHATE ION | Authors: | Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Q5O
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-LL | Descriptor: | CC-Hex*-LL | Authors: | Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6Y81
| Fragment KCL_1088 in complex with MAP kinase p38-alpha | Descriptor: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y80
| Fragment KCL_916 in complex with MAP kinase p38-alpha | Descriptor: | 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y7X
| Fragment KCL_771 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6YCW
| Fragment KCL_K767 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y7W
| Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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