2J5E
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2HOT
| Phage selected homeodomain bound to modified DNA | Descriptor: | 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE, 5'-D(*AP*TP*CP*CP*GP*GP*GP*GP*AP*TP*TP*AP*CP*AP*TP*GP*GP*CP*AP*AP*A)-3', 5'-D(*TP*TP*TP*TP*GP*CP*CP*AP*TP*GP*TP*AP*AP*TP*CP*CP*CP*CP*GP*GP*A)-3', ... | Authors: | Feldman, M.E, Simon, M.D, Shokat, K.M. | Deposit date: | 2006-07-16 | Release date: | 2006-12-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structure and properties of a re-engineered homeodomain protein-DNA interface. Acs Chem.Biol., 1, 2006
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2HOS
| Phage-Selected Homeodomain Bound to Unmodified DNA | Descriptor: | 3-METHYL-1,3-OXAZOLIDIN-2-ONE, 5'-D(*AP*TP*CP*CP*GP*GP*GP*GP*AP*TP*TP*AP*CP*AP*TP*GP*GP*CP*AP*AP*A)-3', 5'-D(*TP*TP*TP*TP*GP*CP*CP*AP*TP*GP*TP*AP*AP*TP*CP*CP*CP*CP*GP*GP*A)-3', ... | Authors: | Shokat, K.M, Feldman, M.E, Simon, M.D. | Deposit date: | 2006-07-16 | Release date: | 2006-12-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and properties of a re-engineered homeodomain protein-DNA interface. Acs Chem.Biol., 1, 2006
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3UWI
| Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-12-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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5MQV
| Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide | Descriptor: | 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide, Casein kinase I isoform delta, PHOSPHATE ION | Authors: | Pichlo, C, Brunstein, E, Baumann, U. | Deposit date: | 2016-12-20 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK. Molecules, 22, 2017
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3PWC
| Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-12-08 | Release date: | 2011-12-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3PMJ
| Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-11-17 | Release date: | 2011-11-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3PYH
| Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-12-13 | Release date: | 2011-12-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3PM3
| Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-11-16 | Release date: | 2011-12-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3Q00
| Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-12-15 | Release date: | 2011-12-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3PLB
| Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-11-15 | Release date: | 2011-12-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3PLP
| Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | Descriptor: | 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Braeuer, U, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-11-15 | Release date: | 2011-12-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3PLK
| Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Braeuer, U, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-11-15 | Release date: | 2011-12-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3PWB
| Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2010-12-08 | Release date: | 2011-12-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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6HMP
| Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, PHOSPHATE ION | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | Deposit date: | 2018-09-12 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.039 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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6HMR
| Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, MALONIC ACID | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | Deposit date: | 2018-09-12 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.782 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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3ZYA
| Human p38 MAP Kinase in Complex with 2-amino-phenylamino- dibenzosuberone | Descriptor: | 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Romir, J, Koeberle, S.C, Laufer, S.A, Stehle, T. | Deposit date: | 2011-08-18 | Release date: | 2011-12-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Skepinone-L is a Selective P38 Mitogen-Activated Protein Kinase Inhibitor. Nat.Chem.Biol., 8, 2011
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3UPE
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-18 | Release date: | 2012-11-21 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UQV
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UY9
| Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor | Descriptor: | BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-12-06 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3V12
| Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-12-09 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UQO
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UNS
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-16 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UOP
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-17 | Release date: | 2012-11-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UUZ
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-29 | Release date: | 2012-12-05 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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