Fluorine in PDB 6wnh: Menin Bound to Inhibitor M-808

The structure of Menin Bound to Inhibitor M-808, PDB code: 6wnh was solved by J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.56 / 2.10
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	153.549, 153.549, 81.283, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.8

The structure of Menin Bound to Inhibitor M-808 also contains other interesting chemical elements:

Praseodymium

(Pr)

5 atoms

The binding sites of Fluorine atom in the Menin Bound to Inhibitor M-808 (pdb code 6wnh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Menin Bound to Inhibitor M-808, PDB code: 6wnh:

Fluorine binding site 1 out of 1 in the Menin Bound to Inhibitor M-808


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Menin Bound to Inhibitor M-808 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:36.8 occ:1.00 F A:7MM701 0.0 36.8 1.0 C45 A:7MM701 1.4 36.0 1.0 C46 A:7MM701 2.3 36.0 1.0 C44 A:7MM701 2.3 36.9 1.0 H68 A:7MM701 2.5 40.9 1.0 H67 A:7MM701 2.6 40.9 1.0 O A:HOH899 2.9 30.2 1.0 C A:ASP180 3.2 24.9 1.0 N A:HIS181 3.2 21.5 1.0 O A:ASP180 3.2 25.9 1.0 CA A:HIS181 3.4 21.5 1.0 C A:HIS181 3.5 23.9 1.0 CB A:SER155 3.6 18.1 1.0 C43 A:7MM701 3.6 36.4 1.0 C41 A:7MM701 3.6 36.2 1.0 H63 A:7MM701 3.7 40.9 1.0 O A:HOH829 3.8 24.3 1.0 O A:HOH832 3.8 26.3 1.0 O A:HIS181 3.8 21.6 1.0 OG A:SER155 3.9 23.2 1.0 CA A:ASP180 4.0 19.8 1.0 N A:ALA182 4.0 21.2 1.0 C42 A:7MM701 4.1 37.9 1.0 H2 A:7MM701 4.4 40.9 1.0 H66 A:7MM701 4.5 40.9 1.0 CB A:ALA182 4.5 20.9 1.0 H64 A:7MM701 4.5 40.9 1.0 C40 A:7MM701 4.5 40.6 1.0 N A:ASP180 4.6 18.7 1.0 CA A:SER155 4.6 16.8 1.0 H58 A:7MM701 4.7 40.9 1.0 N A:SER155 4.7 18.1 1.0 CA A:ALA182 4.9 20.6 1.0 CB A:HIS181 4.9 22.9 1.0 C7 A:7MM701 4.9 37.2 1.0 N5 A:7MM701 5.0 40.7 1.0

S.Xu, A.Aguilar, L.Huang, T.Xu, K.Zheng, D.Mceachern, S.Przybranowski, C.Foster, K.Zawacki, Z.Liu, K.Chinnaswamy, J.Stuckey, S.Wang. Discovery of M-808 As A Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin-Mll Interaction with Strongin Vivoantitumor Activity. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32338903
DOI: 10.1021/ACS.JMEDCHEM.0C00547