Fluorine in PDB 4ge2: Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3

All present enzymatic activity of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3:
3.1.3.48;

The structure of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3, PDB code: 4ge2 was solved by Z.-Y.Zhang, S.Liu, S.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.982, 57.747, 66.544, 77.33, 78.28, 80.27
R / Rfree (%)	18.9 / 22.5

The structure of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3 also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3 (pdb code 4ge2). 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 Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3, PDB code: 4ge2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3


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 Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:23.4 occ:1.00 F1 A:75A601 0.0 23.4 1.0 C1 A:75A601 1.4 21.6 1.0 F2 A:75A601 2.2 23.5 1.0 C2 A:75A601 2.4 22.0 1.0 P1 A:75A601 2.6 24.3 1.0 C7 A:75A601 2.8 23.1 1.0 O A:HOH703 2.9 17.6 1.0 O2 A:75A601 3.0 23.5 1.0 OG A:SER516 3.0 26.2 1.0 O3 A:75A601 3.2 20.8 1.0 C3 A:75A601 3.7 19.6 1.0 O1 A:75A601 4.0 16.6 1.0 C6 A:75A601 4.1 21.4 1.0 O A:HOH797 4.1 23.3 1.0 CB A:SER516 4.3 21.9 1.0 NZ A:LYS411 4.5 33.6 1.0 CE A:LYS411 4.5 29.8 1.0 C4 A:75A601 4.8 21.9 1.0 C5 A:75A601 5.0 19.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3


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 Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:23.5 occ:1.00 F2 A:75A601 0.0 23.5 1.0 C1 A:75A601 1.4 21.6 1.0 F1 A:75A601 2.2 23.4 1.0 C2 A:75A601 2.4 22.0 1.0 P1 A:75A601 2.6 24.3 1.0 O3 A:75A601 2.9 20.8 1.0 C3 A:75A601 3.0 19.6 1.0 O1 A:75A601 3.4 16.6 1.0 C7 A:75A601 3.6 23.1 1.0 O2 A:75A601 3.9 23.5 1.0 CA A:GLY520 4.0 18.0 1.0 O A:HOH797 4.1 23.3 1.0 NE2 A:GLN563 4.2 15.6 1.0 CB A:GLN559 4.2 22.8 1.0 C4 A:75A601 4.3 21.9 1.0 O A:HOH703 4.4 17.6 1.0 N A:GLY520 4.4 19.7 1.0 CG A:GLN559 4.6 27.3 1.0 OG A:SER516 4.7 26.2 1.0 C6 A:75A601 4.7 21.4 1.0 N A:ARG521 4.9 17.1 1.0 OE1 A:GLN563 4.9 16.0 1.0 CD A:GLN563 5.0 15.8 1.0

S.Zhang, S.Liu, R.Tao, D.Wei, L.Chen, W.Shen, Z.H.Yu, L.Wang, D.R.Jones, X.C.Dong, Z.Y.Zhang. A Highly Selective and Potent Ptp-MEG2 Inhibitor with Therapeutic Potential For Type 2 Diabetes. J.Am.Chem.Soc. V. 134 18116 2012.
ISSN: ISSN 0002-7863
PubMed: 23075115
DOI: 10.1021/JA308212Y