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Fluorine in PDB 2vev: Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor

Enzymatic activity of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor

All present enzymatic activity of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor:
3.1.3.48;

Protein crystallography data

The structure of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor, PDB code: 2vev was solved by B.Douty, B.Wayland, P.J.Ala, M.J.Bower, J.Pruitt, L.Bostrom, M.Wei, R.Klabe, L.Gonneville, R.Wynn, T.C.Burn, P.C.C.Liu, A.P.Combs, E.W.Yue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.950, 73.020, 88.290, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 23.3

Other elements in 2vev:

The structure of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor (pdb code 2vev). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor, PDB code: 2vev:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2vev

Go back to Fluorine Binding Sites List in 2vev
Fluorine binding site 1 out of 6 in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1300

b:27.2
occ:0.50
 F4 A:IZ21300 0.0 27.2 0.5
C29 A:IZ21300 1.5 27.2 0.5
C10 A:IZ21300 2.3 26.6 0.5
F5 A:IZ21300 2.4 28.2 0.5
F6 A:IZ21300 2.4 28.8 0.5
C26 A:IZ21300 3.0 27.2 0.5
O A:HOH2101 3.0 47.2 1.0
C24 A:IZ21300 3.4 26.8 0.5
C9 A:IZ21300 3.5 25.2 0.5
C7 A:IZ21300 3.7 25.0 0.5
OD2 A:ASP48 3.9 21.2 1.0
C24 A:IZ21300 4.3 26.1 0.5
CB A:ASP48 4.4 19.6 1.0
CG A:ASP48 4.4 20.1 1.0
C8 A:IZ21300 4.7 24.6 0.5
C26 A:IZ21300 4.8 27.4 0.5
O A:HOH2096 4.8 50.8 1.0

Fluorine binding site 2 out of 6 in 2vev

Go back to Fluorine Binding Sites List in 2vev
Fluorine binding site 2 out of 6 in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1300

b:32.2
occ:0.50
 F4 A:IZ21300 0.0 32.2 0.5
C29 A:IZ21300 1.5 30.8 0.5
F5 A:IZ21300 2.3 33.8 0.5
F6 A:IZ21300 2.4 32.5 0.5
C10 A:IZ21300 2.5 28.5 0.5
C9 A:IZ21300 2.9 25.9 0.5
C5 A:IZ21300 3.4 31.1 1.0
N11 A:IZ21300 3.6 23.0 1.0
C23 A:IZ21300 3.7 24.7 1.0
C7 A:IZ21300 3.8 25.3 0.5
C26 A:IZ21300 3.8 27.4 0.5
O A:HOH2343 3.8 26.4 1.0
C24 A:IZ21300 4.2 26.1 0.5
O2 A:IZ21300 4.3 24.1 0.5
C8 A:IZ21300 4.4 24.0 0.5
C25 A:IZ21300 4.7 19.0 1.0
C20 A:IZ21300 4.8 36.6 1.0
C4 A:IZ21300 4.9 24.2 1.0
C24 A:IZ21300 5.0 26.8 0.5

Fluorine binding site 3 out of 6 in 2vev

Go back to Fluorine Binding Sites List in 2vev
Fluorine binding site 3 out of 6 in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1300

b:28.8
occ:0.50
 F6 A:IZ21300 0.0 28.8 0.5
C29 A:IZ21300 1.5 27.2 0.5
F5 A:IZ21300 2.3 28.2 0.5
C10 A:IZ21300 2.4 26.6 0.5
F4 A:IZ21300 2.4 27.2 0.5
C26 A:IZ21300 3.0 27.2 0.5
NH2 A:ARG47 3.4 37.7 1.0
C9 A:IZ21300 3.6 25.2 0.5
C24 A:IZ21300 3.6 26.8 0.5
C7 A:IZ21300 3.9 25.0 0.5
CZ A:ARG47 4.2 36.7 1.0
C24 A:IZ21300 4.4 26.1 0.5
NE A:ARG47 4.4 37.0 1.0
C8 A:IZ21300 4.8 24.6 0.5
C26 A:IZ21300 4.9 27.4 0.5

Fluorine binding site 4 out of 6 in 2vev

Go back to Fluorine Binding Sites List in 2vev
Fluorine binding site 4 out of 6 in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1300

b:32.5
occ:0.50
 F6 A:IZ21300 0.0 32.5 0.5
C29 A:IZ21300 1.5 30.8 0.5
F5 A:IZ21300 2.4 33.8 0.5
F4 A:IZ21300 2.4 32.2 0.5
C10 A:IZ21300 2.4 28.5 0.5
C26 A:IZ21300 3.3 27.4 0.5
C9 A:IZ21300 3.4 25.9 0.5
C24 A:IZ21300 3.7 26.1 0.5
C7 A:IZ21300 3.9 25.3 0.5
C24 A:IZ21300 4.6 26.8 0.5
C8 A:IZ21300 4.7 24.0 0.5
C26 A:IZ21300 5.0 27.2 0.5

Fluorine binding site 5 out of 6 in 2vev

Go back to Fluorine Binding Sites List in 2vev
Fluorine binding site 5 out of 6 in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1300

b:28.2
occ:0.50
 F5 A:IZ21300 0.0 28.2 0.5
C29 A:IZ21300 1.5 27.2 0.5
F6 A:IZ21300 2.3 28.8 0.5
F4 A:IZ21300 2.4 27.2 0.5
C10 A:IZ21300 2.5 26.6 0.5
C9 A:IZ21300 2.9 25.2 0.5
O A:HOH2096 3.1 50.8 1.0
NE A:ARG47 3.5 37.0 1.0
CB A:ASP48 3.6 19.6 1.0
NH2 A:ARG47 3.7 37.7 1.0
CZ A:ARG47 3.8 36.7 1.0
C7 A:IZ21300 3.8 25.0 0.5
C26 A:IZ21300 3.9 27.2 0.5
CG A:ASP48 3.9 20.1 1.0
OD2 A:ASP48 4.1 21.2 1.0
CG A:ARG47 4.2 27.1 1.0
C24 A:IZ21300 4.3 26.8 0.5
C8 A:IZ21300 4.4 24.6 0.5
CD A:ARG47 4.4 31.8 1.0
O A:HOH2101 4.5 47.2 1.0
O1 A:IZ21300 4.6 24.0 0.5
OD1 A:ASP48 4.6 20.2 1.0
CA A:ASP48 4.7 19.1 1.0
NH1 A:ARG47 4.8 38.2 1.0
N A:ASP48 4.9 18.0 1.0

Fluorine binding site 6 out of 6 in 2vev

Go back to Fluorine Binding Sites List in 2vev
Fluorine binding site 6 out of 6 in the Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1300

b:33.8
occ:0.50
 F5 A:IZ21300 0.0 33.8 0.5
C29 A:IZ21300 1.5 30.8 0.5
F4 A:IZ21300 2.3 32.2 0.5
F6 A:IZ21300 2.4 32.5 0.5
C10 A:IZ21300 2.5 28.5 0.5
C26 A:IZ21300 2.9 27.4 0.5
C5 A:IZ21300 3.4 31.1 1.0
C24 A:IZ21300 3.6 26.1 0.5
C9 A:IZ21300 3.8 25.9 0.5
C19 A:IZ21300 3.8 39.0 1.0
C23 A:IZ21300 4.0 24.7 1.0
C7 A:IZ21300 4.1 25.3 0.5
C20 A:IZ21300 4.1 36.6 1.0
C24 A:IZ21300 4.4 26.8 0.5
N11 A:IZ21300 4.7 23.0 1.0
C4 A:IZ21300 4.8 24.2 1.0
C26 A:IZ21300 4.8 27.2 0.5
C8 A:IZ21300 5.0 24.0 0.5

Reference:

B.Douty, B.Wayland, P.J.Ala, M.J.Bower, J.Pruitt, L.Bostrom, M.Wei, R.Klabe, L.Gonneville, R.Wynn, T.C.Burn, P.C.C.Liu, A.P.Combs, E.W.Yue. Isothiazolidinone Inhibitors of PTP1B Containing Imidazoles and Imidazolines Bioorg.Med.Chem.Lett. V. 18 66 2008.
ISSN: ISSN 0960-894X
PubMed: 18037290
DOI: 10.1016/J.BMCL.2007.11.012
Page generated: Wed Jul 31 16:08:23 2024

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