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Fluorine in PDB 2vew: 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: 2vew 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 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.800, 72.720, 88.130, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 23.9

Other elements in 2vew:

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 2vew). 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 Strucutre of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor, PDB code: 2vew:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2vew

Go back to Fluorine Binding Sites List in 2vew
Fluorine binding site 1 out of 2 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:F1299

b:36.8
occ:1.00
F1 A:IZ31299 0.0 36.8 1.0
C24 A:IZ31299 1.5 30.8 1.0
C7 A:IZ31299 2.4 28.8 1.0
C26 A:IZ31299 2.6 31.3 1.0
O A:HOH2075 2.8 35.6 1.0
O A:HOH2073 2.8 50.5 1.0
C8 A:IZ31299 3.8 27.4 1.0
C10 A:IZ31299 3.9 30.3 1.0
NH2 A:ARG47 4.2 42.3 1.0
OD2 A:ASP48 4.2 20.7 1.0
C9 A:IZ31299 4.4 29.0 1.0
N11 A:IZ31299 4.8 20.4 1.0

Fluorine binding site 2 out of 2 in 2vew

Go back to Fluorine Binding Sites List in 2vew
Fluorine binding site 2 out of 2 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:F1299

b:32.5
occ:1.00
F2 A:IZ31299 0.0 32.5 1.0
C5 A:IZ31299 1.4 31.6 1.0
C27 A:IZ31299 2.5 30.8 1.0
C6 A:IZ31299 2.5 35.7 1.0
C18 A:IZ31299 2.9 26.3 1.0
C13 A:IZ31299 3.3 15.7 1.0
CG2 A:VAL49 3.4 16.0 1.0
N11 A:IZ31299 3.4 20.4 1.0
C21 A:IZ31299 3.6 16.5 1.0
OD2 A:ASP48 3.7 20.7 1.0
CD1 A:ILE219 3.8 16.1 1.0
OE1 A:GLN262 3.8 22.0 1.0
C23 A:IZ31299 3.8 21.3 1.0
C20 A:IZ31299 3.8 32.9 1.0
C17 A:IZ31299 3.9 35.7 1.0
C14 A:IZ31299 4.0 15.7 1.0
C25 A:IZ31299 4.0 17.0 1.0
CG A:ASP48 4.1 21.4 1.0
OD1 A:ASP48 4.3 19.5 1.0
CD A:GLN262 4.3 19.0 1.0
C19 A:IZ31299 4.4 36.9 1.0
NE2 A:GLN262 4.4 17.0 1.0
C22 A:IZ31299 4.4 18.6 1.0
O A:ASP48 4.4 19.9 1.0
O A:HOH2268 4.5 32.0 1.0
C12 A:IZ31299 4.5 14.5 1.0
C4 A:IZ31299 4.7 20.4 1.0
N13 A:IZ31299 4.8 18.4 1.0
CB A:VAL49 4.9 17.3 1.0
N45 A:IZ31299 4.9 23.4 1.0
C A:ASP48 5.0 19.9 1.0

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 16:08:39 2024

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