Fluorine in PDB 6td5: Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib

All present enzymatic activity of Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib:
3.4.25.1;

The binding sites of Fluorine atom in the Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib (pdb code 6td5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib, PDB code: 6td5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ L:F402 b:35.8 occ:1.00 F16 L:N2E402 0.0 35.8 1.0 C15 L:N2E402 1.3 35.8 1.0 C14 L:N2E402 2.4 35.8 1.0 C10 L:N2E402 2.4 35.8 1.0 C5 L:N2E402 2.8 35.8 1.0 N4 L:N2E402 3.0 35.8 1.0 OG L:SER195 3.3 39.6 1.0 C13 L:N2E402 3.6 35.8 1.0 C11 L:N2E402 3.6 35.8 1.0 CA L:GLY146 3.8 34.8 1.0 N6 L:N2E402 4.0 35.8 1.0 N L:MET196 4.1 37.3 1.0 C12 L:N2E402 4.1 35.8 1.0 N3 L:N2E402 4.2 35.8 1.0 C L:SER195 4.2 39.6 1.0 N L:GLY197 4.4 36.0 1.0 C L:MET196 4.4 37.3 1.0 N L:GLY146 4.4 34.8 1.0 O L:ALA145 4.4 35.8 1.0 CB L:SER195 4.5 39.6 1.0 CA L:MET196 4.5 37.3 1.0 CA L:SER195 4.5 39.6 1.0 C7 L:N2E402 4.6 35.8 1.0 C L:ALA145 4.6 35.8 1.0 O L:SER195 4.7 39.6 1.0 OD2 L:ASP215 4.7 40.3 1.0 O L:MET196 4.8 37.3 1.0

Fluorine binding site 2 out of 2 in the Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Leishmania Tarentolae Proteasome 20S Subunit Complexed with LXE408 and Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ l:F402 b:37.1 occ:1.00 F16 l:N2E402 0.0 37.1 1.0 C15 l:N2E402 1.3 37.1 1.0 C14 l:N2E402 2.4 37.1 1.0 C10 l:N2E402 2.4 37.1 1.0 C5 l:N2E402 2.8 37.1 1.0 OG l:SER195 3.0 40.7 1.0 N4 l:N2E402 3.0 37.1 1.0 CA l:GLY146 3.3 36.1 1.0 C13 l:N2E402 3.6 37.1 1.0 C11 l:N2E402 3.6 37.1 1.0 N l:GLY146 4.0 36.1 1.0 N6 l:N2E402 4.0 37.1 1.0 C l:SER195 4.1 40.7 1.0 N l:MET196 4.1 38.0 1.0 C12 l:N2E402 4.1 37.1 1.0 N3 l:N2E402 4.2 37.1 1.0 O l:ALA145 4.2 37.6 1.0 CB l:SER195 4.2 40.7 1.0 O l:SER195 4.4 40.7 1.0 C l:ALA145 4.4 37.6 1.0 CA l:SER195 4.4 40.7 1.0 C l:GLY146 4.5 36.1 1.0 CA l:MET196 4.5 38.0 1.0 N l:GLY197 4.6 37.1 1.0 C l:MET196 4.6 38.0 1.0 C7 l:N2E402 4.6 37.1 1.0 N l:GLY147 4.7 35.1 1.0

A.Nagle, A.Biggart, C.Be, H.Srinivas, A.Hein, D.Caridha, R.J.Sciotti, B.Pybus, M.Kreishman-Deitrick, B.Bursulaya, Y.H.Lai, M.Y.Gao, F.Liang, C.J.N.Mathison, X.Liu, V.Yeh, J.Smith, I.Lerario, Y.Xie, D.Chianelli, M.Gibney, A.Berman, Y.L.Chen, J.Jiricek, L.C.Davis, X.Liu, J.Ballard, S.Khare, F.K.Eggimann, A.Luneau, T.Groessl, M.Shapiro, W.Richmond, K.Johnson, P.J.Rudewicz, S.P.S.Rao, C.Thompson, T.Tuntland, G.Spraggon, R.J.Glynne, F.Supek, C.Wiesmann, V.Molteni. Discovery and Characterization of Clinical Candidate LXE408 As A Kinetoplastid-Selective Proteasome Inhibitor For the Treatment of Leishmaniases. J.Med.Chem. V. 63 10773 2020.
ISSN: ISSN 0022-2623
PubMed: 32667203
DOI: 10.1021/ACS.JMEDCHEM.0C00499