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Fluorine in PDB 4ge5: Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5

Enzymatic activity of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5

All present enzymatic activity of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5:
3.1.3.48;

Protein crystallography data

The structure of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5, PDB code: 4ge5 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 / 2.00
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 40.260, 57.170, 66.422, 77.55, 78.23, 79.97
R / Rfree (%) 18.7 / 22.3

Other elements in 4ge5:

The structure of Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5 also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5 (pdb code 4ge5). 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 5, PDB code: 4ge5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4ge5

Go back to Fluorine Binding Sites List in 4ge5
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5


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 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:30.8
occ:1.00
F1 A:A89601 0.0 30.8 1.0
C1 A:A89601 1.4 29.8 1.0
F2 A:A89601 2.2 28.2 1.0
C2 A:A89601 2.4 30.8 1.0
P1 A:A89601 2.6 30.2 1.0
C7 A:A89601 2.8 33.9 1.0
O2 A:A89601 3.1 29.4 1.0
O3 A:A89601 3.1 24.6 1.0
O A:HOH766 3.2 28.5 1.0
O A:HOH804 3.6 41.7 1.0
C3 A:A89601 3.6 31.6 1.0
O1 A:A89601 4.0 22.9 1.0
OG A:SER516 4.0 29.4 1.0
C6 A:A89601 4.2 33.5 1.0
C4 A:A89601 4.7 33.4 1.0
C5 A:A89601 5.0 35.1 1.0
NZ A:LYS411 5.0 37.5 1.0

Fluorine binding site 2 out of 2 in 4ge5

Go back to Fluorine Binding Sites List in 4ge5
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Protein Tyrosine Phosphatase PTPN9 (MEG2) Complex with Compound 5


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 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:28.2
occ:1.00
F2 A:A89601 0.0 28.2 1.0
C1 A:A89601 1.4 29.8 1.0
F1 A:A89601 2.2 30.8 1.0
C2 A:A89601 2.4 30.8 1.0
P1 A:A89601 2.6 30.2 1.0
C3 A:A89601 2.8 31.6 1.0
O3 A:A89601 3.0 24.6 1.0
O1 A:A89601 3.2 22.9 1.0
CA A:GLY520 3.5 16.2 1.0
CB A:GLN559 3.6 27.9 1.0
C7 A:A89601 3.6 33.9 1.0
N A:GLY520 3.8 15.2 1.0
CG A:GLN559 3.8 33.7 1.0
O2 A:A89601 3.9 29.4 1.0
C4 A:A89601 4.2 33.4 1.0
NE2 A:GLN563 4.3 28.9 1.0
C A:GLY520 4.6 16.1 1.0
OE1 A:GLN563 4.6 25.9 1.0
N A:ARG521 4.6 16.0 1.0
O A:HOH804 4.7 41.7 1.0
CG1 A:ILE519 4.7 16.8 1.0
C6 A:A89601 4.8 33.5 1.0
O A:HOH766 4.8 28.5 1.0
CD A:GLN563 4.8 25.1 1.0
CA A:GLN559 5.0 24.9 1.0
C5 A:A89601 5.0 35.1 1.0

Reference:

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
Page generated: Sun Dec 13 12:03:13 2020

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