8UOB
 
 | | SARS-CoV-2 Papain-like protease (PLpro) with Inhibitor Jun12682 | | Descriptor: | 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide, CHLORIDE ION, Papain-like protease nsp3, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Wang, J, Arnold, E. | | Deposit date: | 2023-10-19 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
|
|
8UUW
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12145 | | Descriptor: | 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-02 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
|
|
7CID
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 1-[3-(4-chlorophenyl)propyl]imidazole, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CI4
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CIC
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CI9
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol, PHOSPHATE ION, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CI5
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CIB
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 2-oxidanyl-4-phenyl-benzoic acid, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CI7
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CI8
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol, MAGNESIUM ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CIE
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CI6
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
7CIA
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 4-HYDROXY-BENZOIC ACID METHYL ESTER, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
|
|
5KX7
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-17 | | Last modified: | 2016-08-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
8FIV
 | |
8FIW
 | | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10221 | | Descriptor: | 3C-like proteinase nsp5, N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide, N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide | | Authors: | Sacco, M, Wang, J, Chen, Y. | | Deposit date: | 2022-12-16 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Exploring diverse reactive warheads for the design of SARS-CoV-2 main protease inhibitors.
Eur.J.Med.Chem., 259, 2023
|
|
7C3G
 | | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type-1, SULFATE ION, ... | | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | | Deposit date: | 2020-05-12 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva.
Bioorg.Med.Chem.Lett., 38, 2021
|
|
8DDI
 | |
8DDM
 | |
8HDD
 | | Complex structure of catalytic, small, and a partial electron transfer subunits from Burkholderia cepacia FAD glucose dehydrogenase | | Descriptor: | FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, Glucose dehydrogenase, ... | | Authors: | Yoshida, H, Sode, K. | | Deposit date: | 2022-11-04 | | Release date: | 2022-12-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Microgravity environment grown crystal structure information based engineering of direct electron transfer type glucose dehydrogenase.
Commun Biol, 5, 2022
|
|
4BHK
 | | Crystal Structure of Moss Leafy bound to DNA | | Descriptor: | FLORICAULA/LEAFY HOMOLOG 1, MOSS-CR54 DNA | | Authors: | Nanao, M.H, Sayou, C, Dumas, R, Parcy, F. | | Deposit date: | 2013-04-03 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A Promiscuous Intermediate Underlies the Evolution of Leafy DNA Binding Specificity.
Science, 343, 2014
|
|
6PAI
 | |
3P17
 | | Thrombin Inhibition by Pyridin Derivatives | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2010-09-30 | | Release date: | 2011-11-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.
J.Mol.Biol., 418, 2012
|
|
6WNY
 | | Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | | Descriptor: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION | | Authors: | Whittington, D.A. | | Deposit date: | 2020-04-23 | | Release date: | 2020-06-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Bioorg.Med.Chem.Lett., 30, 2020
|
|
3HEP
 | | Ferric Horse Heart Myoglobin; H64V Mutant, Nitrite Modified | | Descriptor: | Myoglobin, NITRITE ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yi, J, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2009-05-09 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The distal pocket histidine residue in horse heart myoglobin directs the o-binding mode of nitrite to the heme iron.
J.Am.Chem.Soc., 131, 2009
|
|
