Fluorine in PDB 4gq4: Human Menin with Bound Inhibitor Mi-2-2

The structure of Human Menin with Bound Inhibitor Mi-2-2, PDB code: 4gq4 was solved by A.Shi, M.J.Murai, S.He, G.L.Lund, T.Hartley, T.Purohit, G.Reddy, M.Chruszcz, J.Grembecka, T.Cierpicki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.08 / 1.27
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.044, 80.160, 124.812, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 18.2

The binding sites of Fluorine atom in the Human Menin with Bound Inhibitor Mi-2-2 (pdb code 4gq4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Menin with Bound Inhibitor Mi-2-2, PDB code: 4gq4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Menin with Bound Inhibitor Mi-2-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Menin with Bound Inhibitor Mi-2-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:16.5 occ:1.00 FAC A:0RT601 0.0 16.5 1.0 CAZ A:0RT601 1.4 13.1 1.0 FAD A:0RT601 2.1 15.7 1.0 FAE A:0RT601 2.1 14.4 1.0 CAM A:0RT601 2.3 14.0 1.0 CAT A:0RT601 2.9 12.4 1.0 SAR A:0RT601 3.2 14.4 1.0 CB A:SER155 3.3 15.6 1.0 CD2 A:LEU177 3.6 14.4 1.0 CE1 A:PHE238 3.6 16.0 1.0 CB A:ALA182 3.8 14.2 1.0 OG A:SER155 3.8 15.7 1.0 O A:HIS181 3.8 13.2 1.0 CAG A:0RT601 4.0 13.8 1.0 C A:HIS181 4.1 12.8 1.0 CZ A:PHE238 4.1 16.3 1.0 UNK A:UNX605 4.3 16.2 0.7 N A:ALA182 4.4 13.2 1.0 C4 A:0RT601 4.5 13.8 1.0 CA A:ALA182 4.5 12.3 1.0 CD1 A:PHE238 4.6 14.2 1.0 UNK A:UNX603 4.7 34.2 0.7 CA A:SER155 4.7 14.2 1.0 CA A:HIS181 4.8 13.1 1.0 N A:HIS181 4.8 12.8 1.0 CG A:LEU177 4.8 14.7 1.0 C5 A:0RT601 4.8 13.0 1.0 O A:HOH854 4.9 26.1 1.0 O A:SER178 4.9 13.6 1.0 O A:HOH888 5.0 29.3 1.0

Fluorine binding site 2 out of 3 in the Human Menin with Bound Inhibitor Mi-2-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Menin with Bound Inhibitor Mi-2-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:15.7 occ:1.00 FAD A:0RT601 0.0 15.7 1.0 CAZ A:0RT601 1.4 13.1 1.0 FAC A:0RT601 2.1 16.5 1.0 FAE A:0RT601 2.1 14.4 1.0 CAM A:0RT601 2.3 14.0 1.0 CAT A:0RT601 2.9 12.4 1.0 O A:HOH854 3.2 26.1 1.0 CAG A:0RT601 3.4 13.8 1.0 OG A:SER155 3.4 15.7 1.0 UNK A:UNX605 3.5 16.2 0.7 CB A:SER155 3.5 15.6 1.0 O A:HOH888 3.7 29.3 1.0 O A:HOH1136 3.8 52.2 1.0 UNK A:UNX603 3.8 34.2 0.7 O A:HOH724 3.9 22.1 1.0 SAR A:0RT601 4.0 14.4 1.0 UNK A:UNX604 4.0 31.2 0.7 C5 A:0RT601 4.4 13.0 1.0 C4 A:0RT601 4.7 13.8 1.0 CE1 A:PHE238 4.7 16.0 1.0 UNK A:UNX602 4.9 28.2 0.7 N A:HIS181 4.9 12.8 1.0 C A:ASP180 4.9 12.9 1.0 CA A:SER155 5.0 14.2 1.0

Fluorine binding site 3 out of 3 in the Human Menin with Bound Inhibitor Mi-2-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Menin with Bound Inhibitor Mi-2-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:14.4 occ:1.00 FAE A:0RT601 0.0 14.4 1.0 CAZ A:0RT601 1.2 13.1 1.0 FAD A:0RT601 2.1 15.7 1.0 FAC A:0RT601 2.1 16.5 1.0 CAM A:0RT601 2.4 14.0 1.0 C A:HIS181 3.0 12.8 1.0 CA A:HIS181 3.1 13.1 1.0 N A:HIS181 3.1 12.8 1.0 O A:HOH888 3.2 29.3 1.0 O A:HIS181 3.3 13.2 1.0 N A:ALA182 3.5 13.2 1.0 C A:ASP180 3.5 12.9 1.0 O A:HOH854 3.5 26.1 1.0 O A:HOH745 3.6 28.0 1.0 CAT A:0RT601 3.7 12.4 1.0 CB A:SER155 3.7 15.6 1.0 O A:ASP180 3.8 14.4 1.0 CB A:ALA182 4.0 14.2 1.0 OG A:SER155 4.3 15.7 1.0 CA A:ALA182 4.3 12.3 1.0 CA A:ASP180 4.5 13.8 1.0 CB A:HIS181 4.6 13.7 1.0 O A:HOH724 4.6 22.1 1.0 CAG A:0RT601 4.6 13.8 1.0 SAR A:0RT601 4.7 14.4 1.0 CA A:SER155 4.8 14.2 1.0 N A:ASP180 5.0 13.4 1.0

A.Shi, M.J.Murai, S.He, G.Lund, T.Hartley, T.Purohit, G.Reddy, M.Chruszcz, J.Grembecka, T.Cierpicki. Structural Insights Into Inhibition of the Bivalent Menin-Mll Interaction By Small Molecules in Leukemia. Blood V. 120 4461 2012.
ISSN: ISSN 0006-4971
PubMed: 22936661
DOI: 10.1182/BLOOD-2012-05-429274