4UBA
 
 | | Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) | | Descriptor: | 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid, Casein kinase II subunit alpha | | Authors: | Niefind, K, Bischoff, N, Guerra, B, Golub, A, Issinger, O.-G. | | Deposit date: | 2014-08-12 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.995 Å) | | Cite: | A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures.
Acs Chem.Biol., 10, 2015
|
|
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: | 2024-11-06 | | 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
|
|
3V2Z
 | | Nitrite Bound Chlorin Substituted Myoglobin- Method 2 | | Descriptor: | Fe(III) pyropheophorbide-a methyl ester, Myoglobin, NITRITE ION, ... | | Authors: | Yi, J, Thomas, L.M, Ricther-Addo, G.B. | | Deposit date: | 2011-12-12 | | Release date: | 2012-11-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Distal pocket control of nitrite binding in myoglobin
Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
4U8W
 | | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2014-08-05 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation.
Chemmedchem, 10, 2015
|
|
7BSA
 | | Bovine Pancreatic Trypsin with 5-Chlorotryptamine (Cryo) | | Descriptor: | 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | | Deposit date: | 2020-03-30 | | Release date: | 2020-08-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Chem Sci, 11, 2020
|
|
3UT3
 | | A novel PAI-I inhibitor and its structural mechanism | | Descriptor: | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione, Plasminogen activator inhibitor 1 | | Authors: | Lin, Z.H, Hong, Z.B, Shi, X.L, Hu, L.H, Andreasen, P.A, Huang, M.D. | | Deposit date: | 2011-11-25 | | Release date: | 2013-02-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | A novel PAI-I inhibitor and its structural mechanism
To be Published
|
|
8R8E
 | | DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Stahlecker, J, Dammann, M, Stehle, T, Boeckler, F.M. | | Deposit date: | 2023-11-29 | | Release date: | 2024-09-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Halogen Bonding on Water─A Drop in the Ocean?
J Chem Theory Comput, 2024
|
|
7BT7
 | | F-actin-ADP complex structure | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Kumari, A, Ragunath, V.K, Sirajuddin, M. | | Deposit date: | 2020-03-31 | | Release date: | 2020-05-20 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural insights into actin filament recognition by commonly used cellular actin markers.
Embo J., 39, 2020
|
|
7BRW
 | | Bovine Pancreatic Trypsin with 5-chlorotryptamine (Room Temperature) | | Descriptor: | 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin | | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | | Deposit date: | 2020-03-30 | | Release date: | 2020-08-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Chem Sci, 11, 2020
|
|
7BS0
 | | Bovine Pancreatic Trypsin with aniline (Room Temperature) | | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin | | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | | Deposit date: | 2020-03-30 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Chem Sci, 11, 2020
|
|
6JKK
 | | Crystal structure of BubR1 kinase domain | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Mitotic checkpoint control protein kinase BUB1 | | Authors: | Lin, L, Ye, S, Huang, Y, Liu, X, Zhang, R, Yao, X. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | BubR1 phosphorylates CENP-E as a switch enabling the transition from lateral association to end-on capture of spindle microtubules.
Cell Res., 29, 2019
|
|
1S82
 | | PORCINE TRYPSIN COMPLEXED WITH BORATE AND ETHYLENE GLYCOL | | Descriptor: | 1,2-ETHANEDIOL, 1,3,2-DIOXABOROLAN-2-OL, CALCIUM ION, ... | | Authors: | Transue, T.R, Krahn, J.M, Gabel, S.A, DeRose, E.F, London, R.E. | | Deposit date: | 2004-01-30 | | Release date: | 2004-03-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray and NMR characterization of covalent complexes of trypsin, borate, and alcohols.
Biochemistry, 43, 2004
|
|
7BTD
 | | Crystal structure of Rheb Y35N mutant bound to GppNHp | | Descriptor: | GTP-binding protein Rheb, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Zhang, C, Zhang, T, Ding, J. | | Deposit date: | 2020-04-01 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular basis for the functions of dominantly active Y35N and inactive D60K Rheb mutants in mTORC1 signaling.
J Mol Cell Biol, 12, 2020
|
|
1S6H
 | | PORCINE TRYPSIN COMPLEXED WITH GUANIDINE-3-PROPANOL INHIBITOR | | Descriptor: | 4-(HYDROXYMETHYL)BENZAMIDINE, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Transue, T.R, Krahn, J.M, Gabel, S.A, Derose, E.F, London, R.E. | | Deposit date: | 2004-01-23 | | Release date: | 2004-03-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | X-ray and NMR characterization of covalent complexes of trypsin, borate, and alcohols.
Biochemistry, 43, 2004
|
|
6JSF
 | | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
|
|
6JP1
 | |
3UZA
 | | Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | | Descriptor: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a | | Authors: | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. | | Deposit date: | 2011-12-07 | | Release date: | 2012-03-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.273 Å) | | Cite: | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
|
|
1SA8
 | |
1SCA
 | | ENZYME CRYSTAL STRUCTURE IN A NEAT ORGANIC SOLVENT | | Descriptor: | CALCIUM ION, SODIUM ION, SUBTILISIN CARLSBERG | | Authors: | Fitzpatrick, P.A, Steinmetz, A.C.U, Ringe, D, Klibanov, A.M. | | Deposit date: | 1993-07-19 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enzyme crystal structure in a neat organic solvent.
Proc.Natl.Acad.Sci.USA, 90, 1993
|
|
1SDV
 | | Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. | | Descriptor: | CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN | | Authors: | Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. | | Deposit date: | 2004-02-14 | | Release date: | 2004-05-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structures of HIV protease V82A and L90M
mutants reveal changes in the indinavir-binding site
Eur.J.Biochem., 271, 2004
|
|
7C1J
 | | Crystal structure of the receiver domain of sensor histidine kinase PA1611 (PA1611REC) from Pseudomonas aeruginosa PAO1 with magnesium ion coordinated in the active site cleft | | Descriptor: | Histidine kinase, MAGNESIUM ION | | Authors: | Chen, S.K, Guan, H.H, Wu, P.H, Lin, L.T, Wu, M.C, Chang, H.Y, Chen, N.C, Lin, C.C, Chuankhayan, P, Huang, Y.C, Lin, P.J, Chen, C.J. | | Deposit date: | 2020-05-04 | | Release date: | 2020-11-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural insights into the histidine-containing phospho-transfer protein and receiver domain of sensor histidine kinase suggest a complex model in the two-component regulatory system in Pseudomonas aeruginosa
Iucrj, 7, 2020
|
|
1SBW
 | | CRYSTAL STRUCTURE OF MUNG BEAN INHIBITOR LYSINE ACTIVE FRAGMENT COMPLEX WITH BOVINE BETA-TRYPSIN AT 1.8A RESOLUTION | | Descriptor: | CALCIUM ION, PROTEIN (BETA-TRYPSIN), PROTEIN (MUNG BEAN INHIBITOR LYSIN ACTIVE FRAGMENT), ... | | Authors: | Huang, Q, Zhu, Y, Chi, C, Tang, Y. | | Deposit date: | 1999-04-29 | | Release date: | 1999-05-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of mung bean inhibitor lysine active fragment complex with bovine beta-trypsin at 1.8A resolution.
J.Biomol.Struct.Dyn., 16, 1999
|
|
4UHJ
 | |
8HTA
 | |
4U79
 | | Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor. | | Descriptor: | Mitogen-activated protein kinase 10, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide | | Authors: | Mohr, C. | | Deposit date: | 2014-07-30 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Acs Med.Chem.Lett., 6, 2015
|
|
