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: | 2023-09-13 | | 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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3V13
 | | Bovine trypsin variant X(tripleGlu217Phe227) 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: | 2011-12-09 | | Release date: | 2012-12-12 | | 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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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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3UNQ
 | | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, BENZAMIDINE, CALCIUM ION, ... | | 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 (1.62 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: | 2023-09-13 | | 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: | 2023-09-13 | | 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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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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4B2B
 | | Structure of the factor Xa-like trypsin variant triple-Ala (TGPA) in complex with eglin C | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | | Authors: | Menzel, A, Neumann, P, Stubbs, M.T. | | Deposit date: | 2012-07-13 | | Release date: | 2012-08-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Thermodynamic signatures in macromolecular interactions involving conformational flexibility.
Biol.Chem., 395, 2014
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4BPF
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4B1T
 | | Structure of the factor Xa-like trypsin variant triple-Ala (TA) in complex with eglin C | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | | Authors: | Menzel, A, Neumann, P, Stubbs, M.T. | | Deposit date: | 2012-07-12 | | Release date: | 2012-08-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Thermodynamic signatures in macromolecular interactions involving conformational flexibility.
Biol.Chem., 395, 2014
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4B2C
 | | Structure of the factor Xa-like trypsin variant triple-Ala (TPA) in complex with eglin C | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | | Authors: | Menzel, A, Neumann, P, Stubbs, M.T. | | Deposit date: | 2012-07-13 | | Release date: | 2012-08-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Thermodynamic signatures in macromolecular interactions involving conformational flexibility.
Biol.Chem., 395, 2014
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4E1B
 | | Re-refinement of PDB entry 2EQA - SUA5 protein from Sulfolobus tokodaii with bound threonylcarbamoyladenylate | | Descriptor: | MAGNESIUM ION, YrdC/Sua5 family protein, threonylcarbamoyladenylate | | Authors: | Parthier, C, Goerlich, S, Jaenecke, F, Breithaupt, C, Braeuer, U, Fandrich, U, Clausnitzer, D, Wehmeier, U.F, Boettcher, C, Scheel, D, Stubbs, M.T. | | Deposit date: | 2012-03-06 | | Release date: | 2012-03-14 | | Last modified: | 2012-05-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4B2A
 | | Structure of the factor Xa-like trypsin variant triple-Ala (TGA) in complex with eglin C | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | | Authors: | Menzel, A, Neumann, P, Stubbs, M.T. | | Deposit date: | 2012-07-13 | | Release date: | 2012-08-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Thermodynamic signatures in macromolecular interactions involving conformational flexibility.
Biol.Chem., 395, 2014
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4BPH
 | | High resolution crystal structure of Bacillus subtilis DltC | | Descriptor: | 4'-PHOSPHOPANTETHEINE, D-ALANINE--POLY(PHOSPHORIBITOL) LIGASE SUBUNIT 2, MAGNESIUM ION | | Authors: | Zimmermann, S, Neumann, P, Stubbs, M.T. | | Deposit date: | 2013-05-26 | | Release date: | 2014-06-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-Resolution Structures of the D-Alanyl Carrier Protein (Dcp) Dltc from Bacillus Subtilis Reveal Equivalent Conformations of Apo- and Holo-Forms
FEBS Lett., 589, 2015
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4BPG
 | | Crystal structure of Bacillus subtilis DltC | | Descriptor: | D-ALANINE--POLY(PHOSPHORIBITOL) LIGASE SUBUNIT 2 | | Authors: | Yonus, H, Zimmermann, S, Neumann, P, Stubbs, M.T. | | Deposit date: | 2013-05-26 | | Release date: | 2014-06-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High-Resolution Structures of the D-Alanyl Carrier Protein (Dcp) Dltc from Bacillus Subtilis Reveal Equivalent Conformations of Apo- and Holo-Forms
FEBS Lett., 589, 2015
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1S39
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one | | Descriptor: | 2-AMINOQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | | Authors: | Brenk, R, Meyer, E.A, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | | Deposit date: | 2004-01-12 | | Release date: | 2004-11-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
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1K4H
 | | CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-Diamino-8-propylsulfanylmethyl-3H-quinazoline-4-one | | Descriptor: | 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE-TRANSGLYCOSYLASE, ZINC ION | | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | | Deposit date: | 2001-10-08 | | Release date: | 2002-04-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity.
Chembiochem, 3, 2002
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1K4G
 | | CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE | | Descriptor: | 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | | Deposit date: | 2001-10-08 | | Release date: | 2002-04-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity.
ChemBioChem, 3, 2002
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