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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
5LCE
| Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-06-21 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
5LPD
| Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-08-12 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
6YD2
| |
6GBW
| Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2018-04-16 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
6KK4
| Crystal structure of Zika NS2B-NS3 protease with compound 9 | Descriptor: | 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine, GLYCEROL, NS3 protease, ... | Authors: | Quek, J.P. | Deposit date: | 2019-07-23 | Release date: | 2020-06-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
|
|
6KK5
| Crystal structure of Zika NS2B-NS3 protease with compound 15 | Descriptor: | 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, Serine protease subunit NS2B | Authors: | Quek, J.P. | Deposit date: | 2019-07-23 | Release date: | 2020-06-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
|
|
6KK2
| Crystal structure of Zika NS2B-NS3 protease with compound 2 | Descriptor: | 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | Authors: | Quek, J.P. | Deposit date: | 2019-07-23 | Release date: | 2020-06-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
|
|
6KPQ
| Crystal structure of Zika NS2B-NS3 protease with compound 8 | Descriptor: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | Authors: | Quek, J.P. | Deposit date: | 2019-08-15 | Release date: | 2020-06-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
|
|
1NPP
| CRYSTAL STRUCTURE OF AQUIFEX AEOLICUS NUSG IN P2(1) | Descriptor: | ISOPROPYL ALCOHOL, Transcription antitermination protein nusG | Authors: | Knowlton, J.R, Bubunenko, M, Andrykovitch, M, Guo, W, Routzahn, K.M, Waugh, D.S, Court, D.L, Ji, X. | Deposit date: | 2003-01-18 | Release date: | 2003-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Spring-Loaded State of NusG in Its Functional Cycle Is Suggested by X-ray Crystallography and Supported by
Site-Directed Mutants Biochemistry, 42, 2003
|
|
7OX9
| Target-bound SpCas9 complex with AAVS1 all-RNA guide | Descriptor: | AAVS1 non-target DNA strand, AAVS1 target DNA strand, CRISPR-associated endonuclease Cas9/Csn1, ... | Authors: | Pacesa, M, Donohoue, P, May, A.P, Jinek, M, Cameron, P. | Deposit date: | 2021-06-22 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell, 81, 2021
|
|
1NPR
| CRYSTAL STRUCTURE OF AQUIFEX AEOLICUS NUSG IN C222(1) | Descriptor: | Transcription antitermination protein nusG | Authors: | Knowlton, J.R, Bubunenko, M, Andrykovitch, M, Guo, W, Routzhan, K.M, Waugh, D.S, Court, D.L, Ji, X. | Deposit date: | 2003-01-18 | Release date: | 2003-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | A Spring-Loaded State of NusG in Its Functional Cycle Is Suggested by X-ray Crystallography and Supported by
Site-Directed Mutants Biochemistry, 42, 2003
|
|
5ZOB
| |
5ZMQ
| |
7TTZ
| Heterodimeric IgA Fc in complex with Staphylococcus aureus protein SSL7 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Boulanger, M.J, Verstraete, M, Heinkel, F, Escobar, E, Dixit, S, Von Kreudenstein, T.S. | Deposit date: | 2022-02-02 | Release date: | 2023-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Engineering a pure and stable heterodimeric IgA for the development of multispecific therapeutics. Mabs, 14, 2022
|
|
8OYH
| X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-Can-Tle-Can-6-(aminomethyl)-3-amino-isoindol | Descriptor: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Dahms, S.O, Brandstetter, H. | Deposit date: | 2023-05-04 | Release date: | 2024-03-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors. Chemmedchem, 19, 2024
|
|