4DV8
Anthrax Lethal Factor metalloproteinase in complex with the Hydroxamic acid based small molecule PT8421
Summary for 4DV8
| Entry DOI | 10.2210/pdb4dv8/pdb |
| Descriptor | Lethal factor, ZINC ION, (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide, ... (5 entities in total) |
| Functional Keywords | endopeptidase, zinc dependent, hydrolase |
| Biological source | Bacillus anthracis (anthrax,anthrax bacterium) |
| Cellular location | Secreted: P15917 |
| Total number of polymer chains | 1 |
| Total formula weight | 61965.03 |
| Authors | Margosiak, S.A.,Sankaran, B. (deposition date: 2012-02-22, release date: 2012-03-14, Last modification date: 2024-02-28) |
| Primary citation | Jiao, G.S.,Kim, S.,Moayeri, M.,Crown, D.,Thai, A.,Cregar-Hernandez, L.,McKasson, L.,Sankaran, B.,Lehrer, A.,Wong, T.,Johns, L.,Margosiak, S.A.,Leppla, S.H.,Johnson, A.T. Antidotes to anthrax lethal factor intoxication. Part 3: Evaluation of core structures and further modifications to the C2-side chain. Bioorg.Med.Chem.Lett., 22:2242-, 2012 Cited by PubMed Abstract: Four core structures capable of providing sub-nanomolar inhibitors of anthrax lethal factor (LF) were evaluated by comparing the potential for toxicity, physicochemical properties, in vitro ADME profiles, and relative efficacy in a rat lethal toxin (LT) model of LF intoxication. Poor efficacy in the rat LT model exhibited by the phenoxyacetic acid series (3) correlated with low rat microsome and plasma stability. Specific molecular interactions contributing to the high affinity of inhibitors with a secondary amine in the C2-side chain were revealed by X-ray crystallography. PubMed: 22342144DOI: 10.1016/j.bmcl.2012.01.095 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.632 Å) |
Structure validation
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