Fluorine in PDB 2wxl: The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474.

All present enzymatic activity of The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474.:
2.7.1.153;

The structure of The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474., PDB code: 2wxl was solved by A.Berndt, S.Miller, O.Williams, D.D.Lee, B.T.Houseman, J.I.Pacold, F.Gorrec, W.-C.Hon, Y.Liu, C.Rommel, P.Gaillard, T.Ruckle, M.K.Schwarz, K.M.Shokat, J.P.Shaw, R.L.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.85 / 1.99
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.540, 64.290, 116.720, 90.00, 103.42, 90.00
R / Rfree (%)	21.4 / 25.4

The binding sites of Fluorine atom in the The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474. (pdb code 2wxl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474., PDB code: 2wxl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:38.0 occ:1.00 FA A:ZS41500 0.0 38.0 1.0 CAC A:ZS41500 1.4 34.8 1.0 FB A:ZS41500 2.1 40.3 1.0 CAD A:ZS41500 2.4 31.0 1.0 NAE A:ZS41500 2.7 27.9 1.0 NZ A:LYS779 3.0 24.1 1.0 O A:HOH2231 3.4 39.9 1.0 O A:HOH2230 3.4 24.5 1.0 O A:HOH2155 3.5 20.4 1.0 CE A:LYS779 3.6 21.6 1.0 NAJ A:ZS41500 3.6 26.0 1.0 CD A:LYS779 3.7 19.7 1.0 CG A:PRO758 3.7 8.9 1.0 OG A:SER754 4.0 15.5 1.0 CAF A:ZS41500 4.0 25.5 1.0 NAN A:ZS41500 4.1 27.0 1.0 O A:HOH2156 4.2 17.6 1.0 OD1 A:ASP911 4.2 26.9 1.0 CAO A:ZS41500 4.3 25.1 1.0 CAK A:ZS41500 4.5 26.1 1.0 CB A:PRO758 4.5 8.0 1.0 CD A:PRO758 4.7 8.5 1.0 CE A:MET752 4.9 18.6 1.0 CG A:ASP911 4.9 22.2 1.0 CB A:SER754 5.0 14.9 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of the Murine Class Ia Pi 3-Kinase P110DELTA in Complex with ZSTK474. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:40.3 occ:1.00 FB A:ZS41500 0.0 40.3 1.0 CAC A:ZS41500 1.4 34.8 1.0 FA A:ZS41500 2.1 38.0 1.0 CAD A:ZS41500 2.2 31.0 1.0 NAJ A:ZS41500 2.9 26.0 1.0 NAN A:ZS41500 3.1 27.0 1.0 NAE A:ZS41500 3.1 27.9 1.0 CAO A:ZS41500 3.1 25.1 1.0 CE A:MET752 3.3 18.6 1.0 CG A:PRO758 3.6 8.9 1.0 CB A:PRO758 3.8 8.0 1.0 CAK A:ZS41500 4.0 26.1 1.0 O A:HOH2155 4.0 20.4 1.0 CAF A:ZS41500 4.1 25.5 1.0 CG2 A:ILE777 4.1 7.8 1.0 CAS A:ZS41500 4.1 28.8 1.0 NAP A:ZS41500 4.2 22.0 1.0 O A:HOH2231 4.3 39.9 1.0 CD A:LYS779 4.4 19.7 1.0 CD1 A:ILE825 4.4 11.0 1.0 NZ A:LYS779 4.4 24.1 1.0 CE A:LYS779 4.4 21.6 1.0 CD1 A:ILE777 4.5 8.5 1.0 CAX A:ZS41500 4.5 31.0 1.0 NAY A:ZS41500 4.7 28.8 1.0 NAT A:ZS41500 4.9 27.2 1.0 CAU A:ZS41500 4.9 25.6 1.0 SD A:MET752 4.9 22.6 1.0 CD A:PRO758 5.0 8.5 1.0

A.Berndt, S.Miller, O.Williams, D.D.Lee, B.T.Houseman, J.I.Pacold, F.Gorrec, W.-C.Hon, Y.Liu, C.Rommel, P.Gaillard, T.Ruckle, M.K.Schwarz, K.M.Shokat, J.P.Shaw, R.L.Williams. The P110D Structure: Mechanisms For Selectivity and Potency of New Pi(3)K Inhibitors Nat.Chem.Biol. V. 6 117 2010.
ISSN: ISSN 1552-4450
PubMed: 20081827
DOI: 10.1038/NCHEMBIO.293