8OYH
| |
4E7R
| Thrombin in complex with 3-amidinophenylalanine inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2012-03-19 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | New 3-amidinophenylalanine-derived inhibitors of matriptase MEDCHEMCOMM, 3, 2012
|
|
7O1U
| |
7O22
| |
7O20
| |
7O1W
| |
7O1Y
| |
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
7THS
| Macrocyclic plasmin inhibitor | Descriptor: | (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ... | Authors: | Guojie, W. | Deposit date: | 2022-01-12 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors. Chemmedchem, 18, 2023
|
|
5ZOB
| |
5ZMQ
| |
7UAH
| Macrocyclic plasmin inhibitor | Descriptor: | (2~{R})-butane-1,2-diol, (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, Plasminogen, ... | Authors: | Guojie, W. | Deposit date: | 2022-03-12 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors. Chemmedchem, 18, 2023
|
|
5ZMS
| |
7VLI
| Crystal structure of Zika NS2B-NS3 protease with compound MI2220 | Descriptor: | 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, NS3 protease, SULFATE ION, ... | Authors: | Quek, J.P. | Deposit date: | 2021-10-02 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.385 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
|
|
7VLG
| Crystal structure of Zika NS2B-NS3 protease with compound MI2201 | Descriptor: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, SULFATE ION, ... | Authors: | Quek, J.P. | Deposit date: | 2021-10-02 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.771 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
|
|
7VLH
| Crystal structure of Zika NS2B-NS3 protease with compound MI2219 | Descriptor: | 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine, NS3 protease, SULFATE ION, ... | Authors: | Quek, J.P. | Deposit date: | 2021-10-02 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.621 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
|
|
1HBT
| |