8D77
 
 | |
5KKT
 | | ROCK 1 bound to azaindole thiazole piperazine inhibitor | | Descriptor: | 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide, Rho-associated protein kinase 1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2016-06-22 | | Release date: | 2017-06-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Bioorg.Med.Chem.Lett., 2018
|
|
8D20
 | |
8CZ9
 | |
5H5O
 | |
8D62
 | |
8D7Q
 | |
5HO8
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-19 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
8D8A
 | |
7QHZ
 | | Crystal structure of KLK6 in complex with compound DKFZ917 | | Descriptor: | (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide, GLYCEROL, Kallikrein-6 | | Authors: | Jagtap, P.K.A, Baumann, A, Lohbeck, J, Isak, D, Miller, A, Hennig, J. | | Deposit date: | 2021-12-14 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Scalable synthesis and structural characterization of reversible KLK6 inhibitors.
Rsc Adv, 12, 2022
|
|
8D61
 | |
8D6I
 | |
5KQF
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-07 | | Last modified: | 2016-10-05 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
|
|
8D75
 | |
5LA8
 | |
8D1S
 | | Crystal structure of Plasmodium falciparum GRP78 in complex with Toyocamycin | | Descriptor: | 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
|
|
5KR1
 | | Protease PR5-DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease PR5-DRV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
|
|
5KR8
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-07 | | Last modified: | 2016-10-05 | | Method: | X-RAY DIFFRACTION (2.118 Å) | | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
|
|
8D5X
 | |
8D7A
 | |
8D8G
 | |
7QRN
 | | Crystal structure of Ovalbumin-related protein X (OVAX) complexed with fondaparinux | | Descriptor: | 1,2-ETHANEDIOL, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, Ovalbumin-related protein X, ... | | Authors: | Coste, F, Bruneau, G, Rehault-Godbert, S. | | Deposit date: | 2022-01-11 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Antimicrobial Proteins and Peptides in Avian Eggshell: Structural Diversity and Potential Roles in Biomineralization.
Front Immunol, 13, 2022
|
|
8D8D
 | |
5HDV
 | |
7QB2
 | | Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2021-11-18 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
|
|
