Fluorine in PDB 6ym5: Crystal Structure of Bay-091 with PIP4K2A

All present enzymatic activity of Crystal Structure of Bay-091 with PIP4K2A:
2.7.1.149;

The structure of Crystal Structure of Bay-091 with PIP4K2A, PDB code: 6ym5 was solved by S.J.Holton, L.Wortmann, N.Braeuer, H.Irlbacher, J.Weiske, C.Lechner, R.Meier, V.Puetter, C.Christ, T.Ter Laak, P.Lienau, R.Lesche, B.Nicke, M.Bauser, A.Haegebarth, F.Von Nussbaum, D.Mumberg, C.Lemos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	104.09 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.9, 99.388, 104.302, 90, 93.65, 90
R / Rfree (%)	18.2 / 22.8

The binding sites of Fluorine atom in the Crystal Structure of Bay-091 with PIP4K2A (pdb code 6ym5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Bay-091 with PIP4K2A, PDB code: 6ym5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Bay-091 with PIP4K2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Bay-091 with PIP4K2A within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:25.5 occ:1.00 F32 A:OZ5502 0.0 25.5 1.0 C27 A:OZ5502 1.4 24.5 1.0 C28 A:OZ5502 2.3 24.9 1.0 C18 A:OZ5502 2.4 24.5 1.0 C13 A:OZ5502 2.7 23.9 1.0 C33 A:OZ5502 2.7 23.8 1.0 C12 A:OZ5502 2.8 24.5 1.0 O A:HOH652 3.1 27.6 1.0 O A:HOH657 3.3 30.7 1.0 CG2 A:ILE194 3.5 32.4 1.0 CE1 A:PHE178 3.6 29.6 1.0 C29 A:OZ5502 3.6 25.1 1.0 C31 A:OZ5502 3.6 23.9 1.0 C14 A:OZ5502 3.9 24.8 1.0 C11 A:OZ5502 4.1 24.9 1.0 O A:HOH647 4.1 27.3 1.0 C30 A:OZ5502 4.1 24.4 1.0 CG1 A:ILE194 4.2 31.4 1.0 CG2 A:THR196 4.2 35.4 1.0 CB A:ILE194 4.3 31.7 1.0 CD1 A:PHE178 4.3 29.7 1.0 CZ A:PHE178 4.5 30.3 1.0 C9 A:OZ5502 4.9 26.8 1.0 O A:HOH635 4.9 37.8 1.0 C10 A:OZ5502 5.0 24.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Bay-091 with PIP4K2A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Bay-091 with PIP4K2A within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:27.3 occ:1.00 F32 B:OZ5502 0.0 27.3 1.0 C27 B:OZ5502 1.4 24.6 1.0 C18 B:OZ5502 2.4 25.8 1.0 C28 B:OZ5502 2.4 22.6 1.0 C13 B:OZ5502 2.6 27.0 1.0 C12 B:OZ5502 2.8 27.3 1.0 C33 B:OZ5502 2.8 22.3 1.0 CG2 B:ILE194 3.4 32.8 1.0 O B:HOH643 3.4 31.3 1.0 O B:HOH644 3.5 28.0 1.0 C31 B:OZ5502 3.6 24.8 1.0 C29 B:OZ5502 3.7 22.2 1.0 CE1 B:PHE178 3.7 33.9 1.0 C14 B:OZ5502 3.9 27.9 1.0 C11 B:OZ5502 4.0 28.0 1.0 O B:HOH649 4.1 28.9 1.0 CG2 B:THR196 4.1 36.5 1.0 C30 B:OZ5502 4.1 23.8 1.0 CG1 B:ILE194 4.1 34.0 1.0 CB B:ILE194 4.3 33.5 1.0 CD1 B:PHE178 4.4 33.7 1.0 CZ B:PHE178 4.7 34.4 1.0 C9 B:OZ5502 4.9 28.7 1.0 C10 B:OZ5502 4.9 27.7 1.0

S.J.Holton, L.Wortmann, N.Braeuer, H.Irlbacher, J.Weiske, C.Lechner, R.Meier, V.Puetter, C.Christ, T.Ter Laak, P.Lienau, R.Lesche, B.Nicke, M.Bauser, A.Haegebarth, F.Von Nussbaum, D.Mumberg, C.Lemos. Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine Based Inhibitors Bay-091 and Bay-297 For the Kinase PIP4K2A To Be Published.