Fluorine in PDB 4x5y: Menin in Complex with Mi-503

The structure of Menin in Complex with Mi-503, PDB code: 4x5y was solved by J.Pollock, D.Borkin, T.Cierpicki, J.Grembecka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.97 / 1.59
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.378, 79.732, 124.747, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.6

The binding sites of Fluorine atom in the Menin in Complex with Mi-503 (pdb code 4x5y). 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-503, PDB code: 4x5y:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Menin in Complex with Mi-503


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-503 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:24.5 occ:0.80 FAC A:3XW601 0.0 24.5 0.8 CBN A:3XW601 1.3 21.6 0.8 FAD A:3XW601 2.2 20.8 0.8 FAE A:3XW601 2.2 23.2 0.8 CAT A:3XW601 2.4 19.0 0.8 CBD A:3XW601 2.9 17.5 0.8 O A:HOH806 2.9 33.0 1.0 O A:HOH948 3.0 34.4 1.0 O A:HOH827 3.2 49.7 1.0 CAM A:3XW601 3.3 20.8 0.8 OG A:SER155 3.8 15.3 1.0 S A:DMS602 3.9 43.6 0.9 SAZ A:3XW601 3.9 21.1 0.8 CB A:SER155 3.9 14.7 1.0 O A:DMS602 4.1 44.5 0.9 O A:HOH798 4.1 22.1 1.0 C5 A:3XW601 4.3 19.3 0.8 C2 A:DMS602 4.4 37.6 0.9 N A:HIS181 4.6 13.4 1.0 C4 A:3XW601 4.6 20.6 0.8 C A:ASP180 4.7 13.9 1.0 C A:HIS181 5.0 14.1 1.0 CA A:ASP180 5.0 13.7 1.0 O A:HIS181 5.0 13.1 1.0 CA A:HIS181 5.0 13.8 1.0 CE1 A:PHE238 5.0 15.4 1.0

Fluorine binding site 2 out of 3 in the Menin in Complex with Mi-503


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-503 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:20.8 occ:0.80 FAD A:3XW601 0.0 20.8 0.8 CBN A:3XW601 1.3 21.6 0.8 FAC A:3XW601 2.2 24.5 0.8 FAE A:3XW601 2.2 23.2 0.8 CAT A:3XW601 2.4 19.0 0.8 O A:HOH948 2.5 34.4 1.0 C A:HIS181 2.8 14.1 1.0 CA A:HIS181 3.0 13.8 1.0 N A:HIS181 3.0 13.4 1.0 O A:HIS181 3.1 13.1 1.0 N A:ALA182 3.4 13.8 1.0 C A:ASP180 3.6 13.9 1.0 CBD A:3XW601 3.7 17.5 0.8 O A:HOH806 3.7 33.0 1.0 CB A:SER155 3.8 14.7 1.0 CB A:ALA182 3.9 13.6 1.0 O A:ASP180 4.0 16.2 1.0 O A:HOH799 4.0 22.6 1.0 CA A:ALA182 4.1 13.0 1.0 CA A:ASP180 4.4 13.7 1.0 OG A:SER155 4.5 15.3 1.0 CB A:HIS181 4.5 13.2 1.0 CAM A:3XW601 4.6 20.8 0.8 SAZ A:3XW601 4.7 21.1 0.8 O A:HOH798 4.7 22.1 1.0 CD2 A:LEU177 4.9 16.9 1.0 N A:ASP180 4.9 13.4 1.0 CA A:SER155 4.9 13.4 1.0 O A:SER178 4.9 14.3 1.0

Fluorine binding site 3 out of 3 in the Menin in Complex with Mi-503


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-503 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:23.2 occ:0.80 FAE A:3XW601 0.0 23.2 0.8 CBN A:3XW601 1.3 21.6 0.8 FAD A:3XW601 2.2 20.8 0.8 FAC A:3XW601 2.2 24.5 0.8 CAT A:3XW601 2.4 19.0 0.8 CBD A:3XW601 2.9 17.5 0.8 SAZ A:3XW601 3.2 21.1 0.8 CB A:SER155 3.3 14.7 1.0 CD2 A:LEU177 3.4 16.9 1.0 CE1 A:PHE238 3.6 15.4 1.0 OG A:SER155 3.7 15.3 1.0 CB A:ALA182 3.9 13.6 1.0 CAM A:3XW601 4.0 20.8 0.8 O A:HIS181 4.0 13.1 1.0 O A:HOH948 4.1 34.4 1.0 CZ A:PHE238 4.1 14.4 1.0 C A:HIS181 4.2 14.1 1.0 S A:DMS602 4.3 43.6 0.9 C4 A:3XW601 4.5 20.6 0.8 N A:ALA182 4.6 13.8 1.0 CD1 A:PHE238 4.6 14.7 1.0 CA A:ALA182 4.7 13.0 1.0 CG A:LEU177 4.7 16.2 1.0 CA A:SER155 4.7 13.4 1.0 C5 A:3XW601 4.8 19.3 0.8 C2 A:DMS602 4.8 37.6 0.9 N A:HIS181 4.9 13.4 1.0 CA A:HIS181 4.9 13.8 1.0 O A:HOH806 5.0 33.0 1.0

D.Borkin, S.He, H.Miao, K.Kempinska, J.Pollock, J.Chase, T.Purohit, B.Malik, T.Zhao, J.Wang, B.Wen, H.Zong, M.Jones, G.Danet-Desnoyers, M.L.Guzman, M.Talpaz, D.L.Bixby, D.Sun, J.L.Hess, A.G.Muntean, I.Maillard, T.Cierpicki, J.Grembecka. Pharmacologic Inhibition of the Menin-Mll Interaction Blocks Progression of Mll Leukemia in Vivo. Cancer Cell V. 27 589 2015.
ISSN: ISSN 1535-6108
PubMed: 25817203
DOI: 10.1016/J.CCELL.2015.02.016