Fluorine in PDB 4c9x: Crystal Structure of NUDT1 (MTH1) with S-Crizotinib

All present enzymatic activity of Crystal Structure of NUDT1 (MTH1) with S-Crizotinib:
3.6.1.55; 3.6.1.56;

The structure of Crystal Structure of NUDT1 (MTH1) with S-Crizotinib, PDB code: 4c9x was solved by J.M.Elkins, E.Salah, M.Vollmar, K.Huber, G.Superti-Furga, K.R.Abdul Azeez, T.Krojer, F.Von Delft, C.Bountra, A.Edwards, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.71 / 1.20
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.200, 60.020, 67.000, 90.00, 90.00, 90.00
R / Rfree (%)	14.629 / 18.159

The structure of Crystal Structure of NUDT1 (MTH1) with S-Crizotinib also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of NUDT1 (MTH1) with S-Crizotinib (pdb code 4c9x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of NUDT1 (MTH1) with S-Crizotinib, PDB code: 4c9x:

Fluorine binding site 1 out of 1 in the Crystal Structure of NUDT1 (MTH1) with S-Crizotinib


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 NUDT1 (MTH1) with S-Crizotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1157 b:35.1 occ:0.75 F A:VHS1157 0.0 35.1 0.8 C12 A:VHS1157 1.3 23.5 0.8 CE A:MET81 2.2 16.6 0.2 C2 A:VHS1157 2.3 23.5 0.8 C18 A:VHS1157 2.3 20.3 0.8 CL2 A:VHS1157 2.8 26.6 0.8 CG2 A:VAL83 3.1 10.2 1.0 O A:HOH2022 3.3 42.3 1.0 CB A:TYR7 3.3 10.5 1.0 CG A:TYR7 3.4 11.6 1.0 C3 A:VHS1157 3.6 22.2 0.8 C17 A:VHS1157 3.6 16.5 0.8 CD2 A:TYR7 3.7 12.4 1.0 CD1 A:TYR7 3.9 13.2 1.0 SD A:MET81 3.9 19.9 0.8 SD A:MET81 4.0 16.1 0.2 C13 A:VHS1157 4.1 19.5 0.8 CG1 A:VAL83 4.1 10.8 1.0 CB A:VAL83 4.2 9.0 1.0 CE2 A:PHE72 4.3 9.0 0.2 CE2 A:TYR7 4.5 14.4 1.0 CD2 A:PHE72 4.5 8.6 0.2 CB A:MET81 4.6 11.9 0.2 CB A:MET81 4.6 11.5 0.8 CE1 A:TYR7 4.7 16.6 1.0 CG A:MET81 4.8 14.0 0.2 CA A:TYR7 4.8 9.4 1.0 C21 A:VHS1157 4.8 14.5 0.8 CG A:MET81 4.9 14.0 0.8 CE2 A:PHE72 4.9 18.3 0.8 CZ A:TYR7 4.9 15.2 1.0 CD2 A:PHE72 4.9 15.8 0.8 O A:HOH2016 4.9 35.7 1.0

K.V.M.Huber, E.Salah, B.Radic, M.Gridling, J.M.Elkins, A.Stukalov, A.Jemth, C.Gokturk, K.Sanjiv, K.Stromberg, T.Pham, U.W.Berglund, J.Colinge, K.L.Bennett, J.I.Loizou, T.Helleday, S.Knapp, G.Superti-Furga. Stereospecific Targeting of MTH1 By (S)-Crizotinib As An Anticancer Strategy. Nature V. 508 222 2014.
ISSN: ISSN 0028-0836
PubMed: 24695225
DOI: 10.1038/NATURE13194