4JTY
 
 | | Crystal structure of HCV NS5B polymerase with COMPOUND 2 | | Descriptor: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ... | | Authors: | Coulombe, R. | | Deposit date: | 2013-03-24 | | Release date: | 2013-07-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
|
|
4JU6
 | | Crystal structure of hcv ns5b polymerase in complex with compound 24 | | Descriptor: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | | Authors: | Coulombe, R. | | Deposit date: | 2013-03-24 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
4JY1
 | | CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID, Genome polyprotein | | Authors: | Coulombe, R. | | Deposit date: | 2013-03-28 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Distinguishing drug binding pockets on proteins by complementary biophysical and biological methods
To be Published
|
|
4INB
 | | Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With benzodiazepine Inhibitor | | Descriptor: | (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione, Gag protein, SODIUM ION | | Authors: | Coulombe, R. | | Deposit date: | 2013-01-04 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Monitoring Binding of HIV-1 Capsid Assembly Inhibitors Using (19) F Ligand-and (15) N Protein-Based NMR and X-ray Crystallography: Early Hit Validation of a Benzodiazepine Series.
Chemmedchem, 8, 2013
|
|
1MIR
 | | RAT PROCATHEPSIN B | | Descriptor: | PROCATHEPSIN B | | Authors: | Cygler, M, Sivaraman, J, Grochulski, P, Coulombe, R, Storer, A.C, Mort, J.S. | | Deposit date: | 1996-01-12 | | Release date: | 1997-01-11 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of rat procathepsin B: model for inhibition of cysteine protease activity by the proregion.
Structure, 4, 1996
|
|
8T5M
 | | SOS2 crystal structure with fragment bound (compound 14) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
8T5G
 | | SOS2 co-crystal structure with fragment bound (compound 12) | | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-13 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
8T5R
 | | SOS2 crystal structure with fragment bound (compound 13) | | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
1R6K
 | | HPV11 E2 TAD crystal structure | | Descriptor: | HPV11 REGULATORY PROTEIN E2 | | Authors: | Wang, Y, Coulombe, R. | | Deposit date: | 2003-10-15 | | Release date: | 2004-02-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the E2 Transactivation Domain of Human Papillomavirus Type 11 Bound to a Protein Interaction Inhibitor
J.Biol.Chem., 279, 2004
|
|
1R6N
 | | HPV11 E2 TAD complex crystal structure | | Descriptor: | 2-METHYL-PROPIONIC ACID, DIMETHYL SULFOXIDE, HPV11 REGULATORY PROTEIN E2, ... | | Authors: | Wang, Y, Coulombe, R. | | Deposit date: | 2003-10-15 | | Release date: | 2004-02-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of the E2 Transactivation Domain of Human
Papillomavirus Type 11 Bound to a Protein Interaction Inhibitor
J.Biol.Chem., 279, 2004
|
|
1DOS
 | | STRUCTURE OF FRUCTOSE-BISPHOSPHATE ALDOLASE | | Descriptor: | ALDOLASE CLASS II, AMMONIUM ION, ZINC ION | | Authors: | Blom, N, Tetreault, S, Coulombe, R, Sygusch, J. | | Deposit date: | 1996-06-24 | | Release date: | 1997-07-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Novel active site in Escherichia coli fructose 1,6-bisphosphate aldolase.
Nat.Struct.Biol., 3, 1996
|
|
1EZ0
 | | CRYSTAL STRUCTURE OF THE NADP+ DEPENDENT ALDEHYDE DEHYDROGENASE FROM VIBRIO HARVEYI. | | Descriptor: | ALDEHYDE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Ahvazi, B, Coulombe, R, Delarge, M, Vedadi, M, Zhang, L, Meighen, E, Vrielink, A. | | Deposit date: | 2000-05-09 | | Release date: | 2000-05-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the NADP+-dependent aldehyde dehydrogenase from Vibrio harveyi: structural implications for cofactor specificity and affinity.
Biochem.J., 349, 2000
|
|
1EYY
 | | CRYSTAL STRUCTURE OF THE NADP+ DEPENDENT ALDEHYDE DEHYDROGENASE FROM VIBRIO HARVEYI. | | Descriptor: | ALDEHYDE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Ahvazi, B, Coulombe, R, Delarge, M, Vedadi, M, Zhang, L, Meighen, E, Vrielink, A. | | Deposit date: | 2000-05-09 | | Release date: | 2000-05-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of the NADP+-dependent aldehyde dehydrogenase from Vibrio harveyi: structural implications for cofactor specificity and affinity.
Biochem.J., 349, 2000
|
|
1F8R
 | | CRYSTAL STRUCTURE OF L-AMINO ACID OXIDASE FROM CALLOSELASMA RHODOSTOMA COMPLEXED WITH CITRATE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ... | | Authors: | Pawelek, P.D, Cheah, J, Coulombe, R, Macheroux, P, Ghisla, S, Vrielink, A. | | Deposit date: | 2000-07-04 | | Release date: | 2000-08-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of L-amino acid oxidase reveals the substrate trajectory into an enantiomerically conserved active site.
EMBO J., 19, 2000
|
|
1F8S
 | | CRYSTAL STRUCTURE OF L-AMINO ACID OXIDASE FROM CALLOSELASMA RHODOSTOMA, COMPLEXED WITH THREE MOLECULES OF O-AMINOBENZOATE. | | Descriptor: | 2-AMINOBENZOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Pawelek, P.D, Cheah, J, Coulombe, R, Macheroux, P, Ghisla, S, Vrielink, A. | | Deposit date: | 2000-07-04 | | Release date: | 2000-08-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of L-amino acid oxidase reveals the substrate trajectory into an enantiomerically conserved active site.
EMBO J., 19, 2000
|
|
8UF2
 | | Apo SOS2 crystal structure in P1 space group | | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
8UH0
 | |
8UC9
 | |
4E92
 | | Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BM4 | | Descriptor: | 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein | | Authors: | Lemke, C.T. | | Deposit date: | 2012-03-20 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein.
J.Virol., 86, 2012
|
|
4E91
 | | Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BD3 | | Descriptor: | (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein, ... | | Authors: | Lemke, C.T. | | Deposit date: | 2012-03-20 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein.
J.Virol., 86, 2012
|
|
1B57
 | | CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE | | Descriptor: | CHLORIDE ION, PHOSPHOGLYCOLOHYDROXAMIC ACID, PROTEIN (FRUCTOSE-BISPHOSPHATE ALDOLASE II), ... | | Authors: | Hall, D.R, Hunter, W.N. | | Deposit date: | 1999-01-12 | | Release date: | 2000-01-07 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of Escherichia coli class II fructose-1, 6-bisphosphate aldolase in complex with phosphoglycolohydroxamate reveals details of mechanism and specificity.
J.Mol.Biol., 287, 1999
|
|
4OK3
 | |
4OK6
 | |
4OJQ
 | |
4OKS
 | |
