Chlorine in PDB 6ym4: Crystal Structure of Bay-297 with PIP4K2A

All present enzymatic activity of Crystal Structure of Bay-297 with PIP4K2A:
2.7.1.149;

The structure of Crystal Structure of Bay-297 with PIP4K2A, PDB code: 6ym4 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)	46.07 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.984, 99.26, 104.191, 90, 93.37, 90
R / Rfree (%)	20 / 24.8

The structure of Crystal Structure of Bay-297 with PIP4K2A also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Bay-297 with PIP4K2A (pdb code 6ym4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Bay-297 with PIP4K2A, PDB code: 6ym4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Bay-297 with PIP4K2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Bay-297 with PIP4K2A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:35.3 occ:1.00 CL1 A:P4Z501 0.0 35.3 1.0 C9 A:P4Z501 1.8 29.5 1.0 C8 A:P4Z501 2.7 28.1 1.0 C10 A:P4Z501 2.8 28.1 1.0 F14 A:P4Z501 2.8 28.9 1.0 CE A:MET155 3.5 32.4 0.5 CE1 A:PHE178 3.9 31.9 1.0 SD A:MET155 4.0 47.6 0.5 CD1 A:LEU361 4.0 44.0 1.0 C7 A:P4Z501 4.0 27.2 1.0 C11 A:P4Z501 4.0 29.3 1.0 CG A:LEU361 4.1 40.7 1.0 O A:HOH675 4.1 28.6 1.0 CG2 A:ILE194 4.2 31.6 1.0 CG1 A:ILE194 4.2 31.0 1.0 O A:HOH671 4.3 37.5 1.0 CZ A:PHE178 4.4 32.1 1.0 CB A:ILE194 4.4 30.4 1.0 CD1 A:ILE147 4.5 36.5 1.0 CB A:LEU361 4.5 38.4 1.0 CG2 A:ILE147 4.5 33.9 1.0 CD1 A:PHE178 4.5 30.9 1.0 C12 A:P4Z501 4.6 27.3 1.0 CD1 A:ILE194 4.6 32.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Bay-297 with PIP4K2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Bay-297 with PIP4K2A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:34.5 occ:1.00 CL1 B:P4Z501 0.0 34.5 1.0 C9 B:P4Z501 1.8 28.7 1.0 C10 B:P4Z501 2.7 28.6 1.0 C8 B:P4Z501 2.7 28.8 1.0 F14 B:P4Z501 2.9 30.0 1.0 SD B:MET155 3.5 41.0 0.6 CD1 B:LEU361 3.9 41.8 1.0 CE1 B:PHE178 3.9 34.6 1.0 C11 B:P4Z501 3.9 29.6 1.0 C7 B:P4Z501 4.0 29.5 1.0 CG B:MET155 4.0 38.8 0.6 CG B:LEU361 4.1 42.0 1.0 CG2 B:ILE194 4.1 31.4 1.0 CG1 B:ILE194 4.2 34.0 1.0 O B:HOH652 4.3 29.6 1.0 CB B:ILE194 4.3 32.8 1.0 CE B:MET155 4.3 40.2 0.6 CD1 B:ILE194 4.3 34.4 1.0 CZ B:PHE178 4.4 34.2 1.0 O B:HOH662 4.4 32.8 1.0 C12 B:P4Z501 4.5 29.6 1.0 CB B:LEU361 4.5 40.1 1.0 CD1 B:PHE178 4.6 33.3 1.0 CG2 B:ILE147 4.6 33.4 1.0 CD1 B:ILE147 4.7 34.4 1.0 SD B:MET155 5.0 27.8 0.4

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.