Atomistry » Fluorine » PDB 2rfn-2vfz » 2veu
Atomistry »
  Fluorine »
    PDB 2rfn-2vfz »
      2veu »

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

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

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

Protein crystallography data

The structure of Crystal Structure of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor, PDB code: 2veu 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) 7.00 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.280, 72.170, 88.160, 90.00, 90.00, 90.00
R / Rfree (%) 23.3 / 29.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor (pdb code 2veu). 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 Structure of Protein Tyrosine Phosphatase 1B in Complex with An Isothiazolidinone-Containing Inhibitor, PDB code: 2veu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2veu

Go back to Fluorine Binding Sites List in 2veu
Fluorine binding site 1 out of 6 in the Crystal Structure 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 Structure 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:45.6
occ:0.75
 F3 A:IZ11299 0.0 45.6 0.8
C18 A:IZ11299 1.5 45.5 0.8
F2 A:IZ11299 2.3 47.6 0.8
F1 A:IZ11299 2.4 45.0 0.8
C24 A:IZ11299 2.5 44.9 0.8
C7 A:IZ11299 2.9 43.4 0.8
NE A:ARG47 3.2 48.3 1.0
CB A:ASP48 3.4 32.8 1.0
C9 A:IZ11299 3.5 32.7 0.2
CD A:ARG47 3.6 44.7 1.0
CG A:ASP48 3.6 36.9 1.0
OD2 A:ASP48 3.8 39.3 1.0
CG A:ARG47 3.8 38.4 1.0
C10 A:IZ11299 3.8 32.6 0.2
C26 A:IZ11299 3.9 45.3 0.8
CZ A:ARG47 4.2 48.6 1.0
OD1 A:ASP48 4.2 37.8 1.0
C8 A:IZ11299 4.3 42.5 0.8
NH2 A:ARG47 4.5 48.6 1.0
CA A:ASP48 4.5 32.5 1.0
N A:ASP48 4.5 32.4 1.0
O1 A:IZ11299 4.6 35.7 0.2
C8 A:IZ11299 4.8 33.5 0.2
O1 A:IZ11299 4.9 43.3 0.8

Fluorine binding site 2 out of 6 in 2veu

Go back to Fluorine Binding Sites List in 2veu
Fluorine binding site 2 out of 6 in the Crystal Structure 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 Structure 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:31.0
occ:0.25
 F3 A:IZ11299 0.0 31.0 0.2
C18 A:IZ11299 1.5 31.5 0.2
F2 A:IZ11299 2.3 31.7 0.2
F1 A:IZ11299 2.4 31.2 0.2
C24 A:IZ11299 2.5 32.4 0.2
C7 A:IZ11299 2.9 32.6 0.2
C9 A:IZ11299 3.4 43.9 0.8
C20 A:IZ11299 3.5 48.0 1.0
C27 A:IZ11299 3.6 45.2 1.0
C10 A:IZ11299 3.7 45.2 0.8
C23 A:IZ11299 3.8 40.9 1.0
C26 A:IZ11299 3.8 33.0 0.2
N11 A:IZ11299 4.0 37.9 1.0
C19 A:IZ11299 4.1 50.4 1.0
C5 A:IZ11299 4.3 46.8 1.0
C8 A:IZ11299 4.3 33.5 0.2
C4 A:IZ11299 4.6 38.6 1.0
C8 A:IZ11299 4.7 42.5 0.8
C17 A:IZ11299 4.8 50.8 1.0
C6 A:IZ11299 4.8 50.0 1.0
C25 A:IZ11299 4.8 37.1 1.0
O2 A:IZ11299 5.0 43.4 0.8

Fluorine binding site 3 out of 6 in 2veu

Go back to Fluorine Binding Sites List in 2veu
Fluorine binding site 3 out of 6 in the Crystal Structure 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 Structure 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:45.0
occ:0.75
 F1 A:IZ11299 0.0 45.0 0.8
C18 A:IZ11299 1.5 45.5 0.8
F3 A:IZ11299 2.4 45.6 0.8
C24 A:IZ11299 2.4 44.9 0.8
F2 A:IZ11299 2.5 47.6 0.8
C26 A:IZ11299 3.1 45.3 0.8
C10 A:IZ11299 3.4 32.6 0.2
C7 A:IZ11299 3.6 43.4 0.8
OD2 A:ASP48 3.7 39.3 1.0
C9 A:IZ11299 3.8 32.7 0.2
CB A:ASP48 4.2 32.8 1.0
CG A:ASP48 4.2 36.9 1.0
C10 A:IZ11299 4.4 45.2 0.8
C26 A:IZ11299 4.6 33.0 0.2
C8 A:IZ11299 4.8 42.5 0.8

Fluorine binding site 4 out of 6 in 2veu

Go back to Fluorine Binding Sites List in 2veu
Fluorine binding site 4 out of 6 in the Crystal Structure 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 Structure 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:31.2
occ:0.25
 F1 A:IZ11299 0.0 31.2 0.2
C18 A:IZ11299 1.5 31.5 0.2
F2 A:IZ11299 2.4 31.7 0.2
C24 A:IZ11299 2.4 32.4 0.2
F3 A:IZ11299 2.4 31.0 0.2
C26 A:IZ11299 3.1 33.0 0.2
C10 A:IZ11299 3.4 45.2 0.8
C7 A:IZ11299 3.5 32.6 0.2
C9 A:IZ11299 3.8 43.9 0.8
C10 A:IZ11299 4.5 32.6 0.2
C26 A:IZ11299 4.6 45.3 0.8
C8 A:IZ11299 4.7 33.5 0.2

Fluorine binding site 5 out of 6 in 2veu

Go back to Fluorine Binding Sites List in 2veu
Fluorine binding site 5 out of 6 in the Crystal Structure 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 Structure 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:47.6
occ:0.75
 F2 A:IZ11299 0.0 47.6 0.8
C18 A:IZ11299 1.5 45.5 0.8
F3 A:IZ11299 2.3 45.6 0.8
C24 A:IZ11299 2.5 44.9 0.8
F1 A:IZ11299 2.5 45.0 0.8
C26 A:IZ11299 3.1 45.3 0.8
C10 A:IZ11299 3.2 32.6 0.2
C7 A:IZ11299 3.6 43.4 0.8
C9 A:IZ11299 3.7 32.7 0.2
NE A:ARG47 3.8 48.3 1.0
NH2 A:ARG47 4.1 48.6 1.0
C26 A:IZ11299 4.4 33.0 0.2
CZ A:ARG47 4.4 48.6 1.0
C10 A:IZ11299 4.4 45.2 0.8
CD A:ARG47 4.8 44.7 1.0
C8 A:IZ11299 4.8 42.5 0.8

Fluorine binding site 6 out of 6 in 2veu

Go back to Fluorine Binding Sites List in 2veu
Fluorine binding site 6 out of 6 in the Crystal Structure 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 Structure 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:31.7
occ:0.25
 F2 A:IZ11299 0.0 31.7 0.2
C18 A:IZ11299 1.5 31.5 0.2
F3 A:IZ11299 2.3 31.0 0.2
F1 A:IZ11299 2.4 31.2 0.2
C24 A:IZ11299 2.5 32.4 0.2
C26 A:IZ11299 3.0 33.0 0.2
C10 A:IZ11299 3.1 45.2 0.8
C5 A:IZ11299 3.4 46.8 1.0
C27 A:IZ11299 3.5 45.2 1.0
C7 A:IZ11299 3.7 32.6 0.2
C9 A:IZ11299 3.7 43.9 0.8
C23 A:IZ11299 3.9 40.9 1.0
C6 A:IZ11299 3.9 50.0 1.0
C20 A:IZ11299 4.2 48.0 1.0
C4 A:IZ11299 4.2 38.6 1.0
C26 A:IZ11299 4.3 45.3 0.8
C10 A:IZ11299 4.4 32.6 0.2
C17 A:IZ11299 4.5 50.8 1.0
C19 A:IZ11299 4.6 50.4 1.0
N11 A:IZ11299 4.8 37.9 1.0
C8 A:IZ11299 4.9 33.5 0.2

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 16:08:18 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy