Fluorine in PDB 4ge6: Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 7

All present enzymatic activity of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 7:
3.1.3.48;

The structure of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 7, PDB code: 4ge6 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 / 1.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.137, 57.774, 66.702, 77.22, 78.03, 80.01
R / Rfree (%)	19.8 / 21.5

The structure of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 7 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Iodine	(I)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 7 (pdb code 4ge6). 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 7, PDB code: 4ge6:
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 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:22.6 occ:1.00 F1 A:B26601 0.0 22.6 1.0 C1 A:B26601 1.4 21.9 1.0 F2 A:B26601 2.2 23.3 1.0 C2 A:B26601 2.4 22.8 1.0 P1 A:B26601 2.6 24.0 1.0 C7 A:B26601 2.8 20.3 1.0 O2 A:B26601 2.9 24.8 1.0 O1 A:B26601 3.3 22.1 1.0 O A:HOH765 3.5 34.0 1.0 C3 A:B26601 3.6 22.7 1.0 OG A:SER516 3.8 24.3 1.0 O3 A:B26601 3.9 22.5 1.0 C6 A:B26601 4.2 22.2 1.0 NZ A:LYS411 4.3 32.3 1.0 C4 A:B26601 4.8 21.1 1.0 NE A:ARG521 5.0 18.0 1.0 CB A:SER516 5.0 19.6 1.0 C5 A:B26601 5.0 21.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:23.3 occ:1.00 F2 A:B26601 0.0 23.3 1.0 C1 A:B26601 1.4 21.9 1.0 F1 A:B26601 2.2 22.6 1.0 C2 A:B26601 2.4 22.8 1.0 P1 A:B26601 2.6 24.0 1.0 O1 A:B26601 2.8 22.1 1.0 C3 A:B26601 2.9 22.7 1.0 O3 A:B26601 3.4 22.5 1.0 C7 A:B26601 3.6 20.3 1.0 CA A:GLY520 3.7 17.5 1.0 NE2 A:GLN563 3.8 21.3 1.0 CB A:GLN559 3.8 22.6 1.0 O2 A:B26601 3.8 24.8 1.0 O A:HOH765 4.1 34.0 1.0 C4 A:B26601 4.2 21.1 1.0 CG A:GLN559 4.2 27.5 1.0 N A:GLY520 4.2 17.1 1.0 OE1 A:GLN563 4.5 21.2 1.0 CD A:GLN563 4.5 18.2 1.0 N A:ARG521 4.7 15.5 1.0 C A:GLY520 4.7 17.9 1.0 C6 A:B26601 4.7 22.2 1.0 C5 A:B26601 5.0 21.5 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