5LUV
 
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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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3VEO
 | | Crystal structure of the O-carbamoyltransferase TobZ in complex with carbamoyl phosphate | | Descriptor: | 1,2-ETHANEDIOL, FE (II) ION, O-carbamoyltransferase TobZ, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.187 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VER
 | | Crystal structure of the O-carbamoyltransferase TobZ in complex with carbamoyl adenylate intermediate | | Descriptor: | 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine, FE (II) ION, O-carbamoyltransferase TobZ, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VEZ
 | | Crystal structure of the O-carbamoyltransferase TobZ K443A variant in complex with ATP, ADP and carbamoyl phosphate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, FE (II) ION, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VES
 | | Crystal structure of the O-carbamoyltransferase TobZ in complex with AMPCPP and carbamoyl phosphate | | Descriptor: | 1,2-ETHANEDIOL, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, FE (II) ION, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VEN
 | | Crystal structure of the O-carbamoyltransferase TobZ | | Descriptor: | FE (II) ION, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VET
 | | Crystal structure of the O-carbamoyltransferase TobZ in complex with Tobramycin, carbamoyl phosphate and ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, FE (II) ION, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VF4
 | | Crystal structure of the O-carbamoyltransferase TobZ S530A variant in complex with carbamoyl phosphate and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FE (II) ION, O-carbamoyltransferase TobZ, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VEW
 | | Crystal structure of the O-carbamoyltransferase TobZ in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FE (II) ION, O-carbamoyltransferase TobZ, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VF2
 | | Crystal structure of the O-carbamoyltransferase TobZ M473I variant in complex with carbamoyl phosphate and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FE (II) ION, O-carbamoyltransferase TobZ, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3VEX
 | | Crystal structure of the O-carbamoyltransferase TobZ H14N variant in complex with carbamoyl adenylate intermediate | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine, FE (II) ION, ... | | Authors: | Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F. | | Deposit date: | 2012-01-09 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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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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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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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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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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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: | 2023-09-13 | | 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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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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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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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: | 2023-09-13 | | 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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