Fluorine in PDB 3h3c: Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog

All present enzymatic activity of Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog:
2.7.10.2;

The structure of Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog, PDB code: 3h3c was solved by S.Han, A.Mistry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.281, 92.830, 42.843, 90.00, 92.64, 90.00
R / Rfree (%)	22.2 / 27.3

The binding sites of Fluorine atom in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog (pdb code 3h3c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog, PDB code: 3h3c:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog


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 PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F999 b:34.6 occ:1.00 F22 A:P1E999 0.0 34.6 1.0 C15 A:P1E999 1.4 35.0 1.0 F16 A:P1E999 2.2 34.7 1.0 F21 A:P1E999 2.3 36.2 1.0 C12 A:P1E999 2.4 31.6 1.0 N8 A:P1E999 3.0 31.9 1.0 C11 A:P1E999 3.0 32.8 1.0 O A:HOH694 3.1 36.4 1.0 OD2 A:ASP567 3.3 54.6 1.0 C13 A:P1E999 3.4 27.4 1.0 CD2 A:LEU556 3.8 26.3 1.0 CG1 A:VAL487 3.9 26.4 1.0 OD1 A:ASP567 3.9 53.0 1.0 CG A:ASP567 4.0 49.2 1.0 CB A:VAL487 4.2 27.0 1.0 CG2 A:VAL487 4.2 28.0 1.0 N10 A:P1E999 4.3 29.6 1.0 C25 A:P1E999 4.3 34.6 1.0 CG A:LEU556 4.3 26.4 1.0 N14 A:P1E999 4.5 30.0 1.0 C29 A:P1E999 4.7 34.3 1.0 C24 A:P1E999 4.7 35.2 1.0 C9 A:P1E999 4.9 30.4 1.0 CE A:MET502 5.0 29.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog


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 PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F999 b:34.7 occ:1.00 F16 A:P1E999 0.0 34.7 1.0 C15 A:P1E999 1.4 35.0 1.0 F22 A:P1E999 2.2 34.6 1.0 F21 A:P1E999 2.3 36.2 1.0 C12 A:P1E999 2.3 31.6 1.0 C13 A:P1E999 2.6 27.4 1.0 CB A:MET502 3.4 28.6 1.0 O A:GLU503 3.5 29.6 1.0 C11 A:P1E999 3.7 32.8 1.0 CB A:VAL487 3.9 27.0 1.0 CG A:MET502 3.9 29.7 1.0 CE A:MET502 4.0 29.1 1.0 N14 A:P1E999 4.0 30.0 1.0 CG1 A:VAL487 4.0 26.4 1.0 CE1 A:TYR505 4.2 31.1 1.0 N8 A:P1E999 4.2 31.9 1.0 CG2 A:VAL487 4.3 28.0 1.0 CD1 A:TYR505 4.4 28.9 1.0 N10 A:P1E999 4.7 29.6 1.0 C A:GLU503 4.7 31.6 1.0 SD A:MET502 4.7 28.1 1.0 CA A:MET502 4.8 29.6 1.0 CB A:ALA455 4.8 29.8 1.0 O A:HOH694 4.8 36.4 1.0 C9 A:P1E999 4.8 30.4 1.0 OD1 A:ASP567 4.9 53.0 1.0 N A:GLU503 4.9 31.2 1.0 OD2 A:ASP567 4.9 54.6 1.0 C A:MET502 5.0 30.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F999 b:36.2 occ:1.00 F21 A:P1E999 0.0 36.2 1.0 C15 A:P1E999 1.4 35.0 1.0 F22 A:P1E999 2.3 34.6 1.0 F16 A:P1E999 2.3 34.7 1.0 C12 A:P1E999 2.4 31.6 1.0 N8 A:P1E999 3.0 31.9 1.0 C11 A:P1E999 3.0 32.8 1.0 O A:HOH694 3.2 36.4 1.0 C13 A:P1E999 3.4 27.4 1.0 CG A:MET502 3.7 29.7 1.0 CB A:MET502 3.9 28.6 1.0 CB A:ALA455 4.0 29.8 1.0 CD A:LYS457 4.0 34.1 1.0 OD1 A:ASP567 4.1 53.0 1.0 N10 A:P1E999 4.2 29.6 1.0 C25 A:P1E999 4.3 34.6 1.0 CG A:LYS457 4.4 29.6 1.0 CE A:LYS457 4.5 37.0 1.0 N14 A:P1E999 4.5 30.0 1.0 OD2 A:ASP567 4.6 54.6 1.0 C28 A:P1E999 4.7 37.6 1.0 CG A:ASP567 4.8 49.2 1.0 C9 A:P1E999 4.8 30.4 1.0 CE A:MET502 4.9 29.1 1.0 CG1 A:VAL439 4.9 27.2 1.0 SD A:MET502 5.0 28.1 1.0

D.P.Walker, M.P.Zawistoski, M.A.Mcglynn, J.C.Li, D.W.Kung, P.C.Bonnette, A.Baumann, L.Buckbinder, J.A.Houser, J.Boer, A.Mistry, S.Han, L.Xing, A.Guzman-Perez. Sulfoximine-Substituted Trifluoromethylpyrimidine Analogs As Inhibitors of Proline-Rich Tyrosine Kinase 2 (PYK2) Show Reduced Herg Activity. Bioorg.Med.Chem.Lett. V. 19 3253 2009.
ISSN: ISSN 0960-894X
PubMed: 19428251
DOI: 10.1016/J.BMCL.2009.04.093