Fluorine in PDB 6o5i: Menin in Complex with Mi-3454

The structure of Menin in Complex with Mi-3454, PDB code: 6o5i was solved by B.M.Linhares, S.Klossowski, T.Cierpicki, J.Grembecka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.74 / 1.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.092, 79.843, 124.261, 90.00, 90.00, 90.00
R / Rfree (%)	12.6 / 16.4

The binding sites of Fluorine atom in the Menin in Complex with Mi-3454 (pdb code 6o5i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Menin in Complex with Mi-3454, PDB code: 6o5i:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Menin in Complex with Mi-3454


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Menin in Complex with Mi-3454 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:15.0 occ:1.00 F12 A:LMY601 0.0 15.0 1.0 C11 A:LMY601 1.3 11.2 1.0 F14 A:LMY601 2.1 11.9 1.0 F13 A:LMY601 2.1 13.2 1.0 C10 A:LMY601 2.4 11.8 1.0 C08 A:LMY601 2.9 10.8 1.0 C07 A:LMY601 3.2 11.6 1.0 O A:HOH910 3.2 29.4 1.0 O A:HOH1184 3.6 31.4 1.0 OG A:SER155 3.7 12.4 1.0 O A:HOH1348 3.7 43.5 1.0 S A:DMS602 3.8 25.8 0.8 CB A:SER155 3.8 12.1 1.0 O A:HOH797 3.9 20.7 1.0 S09 A:LMY601 4.1 10.5 1.0 C1 A:DMS602 4.2 28.5 0.8 O A:DMS602 4.3 29.3 0.8 C04 A:LMY601 4.4 10.4 1.0 N A:HIS181 4.6 10.1 1.0 C A:ASP180 4.6 10.0 1.0 C05 A:LMY601 4.7 10.0 1.0 O A:HOH892 4.9 14.9 1.0 CA A:ASP180 4.9 10.6 1.0 CE1 A:PHE238 5.0 11.9 1.0 C A:HIS181 5.0 10.2 1.0 CA A:HIS181 5.0 10.6 1.0 O A:HIS181 5.0 10.9 1.0 O A:ASP180 5.0 12.1 1.0

Fluorine binding site 2 out of 3 in the Menin in Complex with Mi-3454


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Menin in Complex with Mi-3454 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:13.2 occ:1.00 F13 A:LMY601 0.0 13.2 1.0 C11 A:LMY601 1.3 11.2 1.0 F14 A:LMY601 2.1 11.9 1.0 F12 A:LMY601 2.1 15.0 1.0 C10 A:LMY601 2.4 11.8 1.0 C08 A:LMY601 2.9 10.8 1.0 CB A:SER155 3.2 12.1 1.0 S09 A:LMY601 3.3 10.5 1.0 CE1 A:PHE238 3.4 11.9 1.0 CD2 A:LEU177 3.5 12.2 1.0 OG A:SER155 3.6 12.4 1.0 CZ A:PHE238 3.9 11.9 1.0 C07 A:LMY601 4.0 11.6 1.0 CB A:ALA182 4.0 12.1 1.0 S A:DMS602 4.1 25.8 0.8 O A:HIS181 4.2 10.9 1.0 C A:HIS181 4.4 10.2 1.0 C05 A:LMY601 4.5 10.0 1.0 CD1 A:PHE238 4.5 11.2 1.0 O A:DMS602 4.5 29.3 0.8 CA A:SER155 4.7 11.3 1.0 N A:ALA182 4.7 10.7 1.0 CG A:LEU177 4.8 11.6 1.0 CA A:ALA182 4.8 10.6 1.0 C04 A:LMY601 4.8 10.4 1.0 O A:HOH1184 5.0 31.4 1.0

Fluorine binding site 3 out of 3 in the Menin in Complex with Mi-3454


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Menin in Complex with Mi-3454 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:11.9 occ:1.00 F14 A:LMY601 0.0 11.9 1.0 C11 A:LMY601 1.3 11.2 1.0 F12 A:LMY601 2.1 15.0 1.0 F13 A:LMY601 2.1 13.2 1.0 C10 A:LMY601 2.4 11.8 1.0 C A:HIS181 2.9 10.2 1.0 CA A:HIS181 3.1 10.6 1.0 O A:HIS181 3.2 10.9 1.0 N A:HIS181 3.2 10.1 1.0 O A:HOH1184 3.3 31.4 1.0 N A:ALA182 3.4 10.7 1.0 CB A:SER155 3.6 12.1 1.0 C08 A:LMY601 3.7 10.8 1.0 C A:ASP180 3.7 10.0 1.0 CB A:ALA182 3.8 12.1 1.0 O A:HOH774 3.9 29.8 1.0 CA A:ALA182 4.1 10.6 1.0 O A:ASP180 4.1 12.1 1.0 O A:HOH910 4.2 29.4 1.0 OG A:SER155 4.3 12.4 1.0 C07 A:LMY601 4.5 11.6 1.0 CA A:ASP180 4.6 10.6 1.0 O A:HOH797 4.6 20.7 1.0 CB A:HIS181 4.7 10.9 1.0 CA A:SER155 4.7 11.3 1.0 S09 A:LMY601 4.7 10.5 1.0 CD2 A:LEU177 4.7 12.2 1.0 O A:SER178 5.0 11.2 1.0

S.Klossowski, H.Miao, K.Kempinska, T.Wu, T.Purohit, E.Kim, B.M.Linhares, D.Chen, G.Jih, E.Perkey, H.Huang, M.He, B.Wen, Y.Wang, K.Yu, S.C.Lee, G.Danet-Desnoyers, W.Trotman, M.Kandarpa, A.Cotton, O.Abdel-Wahab, H.Lei, Y.Dou, M.Guzman, L.Peterson, T.A.Gruber, S.M.Choi, D.Sun, P.Ren, L.S.Li, Y.Liu, F.J.Burrows, I.Maillard, T.Cierpicki, J.Grembecka. Menin Inhibitor Mi-3454 Induces Remission in MLL1-Rearranged and NPM1-Mutated Models of Leukemia. J.Clin.Invest. 2019.
ISSN: ISSN 0021-9738
PubMed: 31855575
DOI: 10.1172/JCI129126