Fluorine in PDB 5ddd: Menin in Complex with Mi-836

The structure of Menin in Complex with Mi-836, PDB code: 5ddd was solved by J.Pollock, B.Dmitry, T.Cierpicki, J.Grembecka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.35 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.307, 79.713, 124.811, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.8

The binding sites of Fluorine atom in the Menin in Complex with Mi-836 (pdb code 5ddd). 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 in Complex with Mi-836, PDB code: 5ddd:

Fluorine binding site 1 out of 1 in the Menin in Complex with Mi-836


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-836 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:31.6 occ:0.90 FAC A:59X601 0.0 31.6 0.9 CAF A:59X601 1.3 29.9 0.9 CAG A:59X601 2.3 26.7 0.9 CAS A:59X601 2.8 25.6 0.9 SAQ A:59X601 3.3 24.9 0.9 CB A:SER155 3.3 32.2 1.0 OG A:SER155 3.7 32.9 1.0 CE1 A:PHE238 3.8 35.9 1.0 CD2 A:LEU177 3.8 29.6 1.0 CB A:ALA182 3.9 28.5 1.0 O A:HIS181 3.9 29.7 1.0 CAE A:59X601 3.9 26.3 0.9 C1 A:DMS606 4.0 38.2 0.5 C A:HIS181 4.1 30.9 1.0 S A:DMS607 4.2 55.6 0.5 CZ A:PHE238 4.4 37.3 1.0 N A:ALA182 4.5 29.9 1.0 C4 A:59X601 4.5 26.2 0.9 N A:HIS181 4.6 32.9 1.0 CA A:ALA182 4.6 29.2 1.0 CA A:HIS181 4.7 32.2 1.0 CA A:SER155 4.7 31.8 1.0 O A:DMS607 4.7 57.8 0.5 C5 A:59X601 4.7 27.8 0.9 C2 A:DMS607 4.8 52.0 0.5 CD1 A:PHE238 4.9 36.5 1.0 O A:SER178 4.9 31.6 1.0

J.Pollock, D.Borkin, G.Lund, T.Purohit, E.Dyguda-Kazimierowicz, J.Grembecka, T.Cierpicki. Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes. J.Med.Chem. V. 58 7465 2015.
ISSN: ISSN 0022-2623
PubMed: 26288158
DOI: 10.1021/ACS.JMEDCHEM.5B00975