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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

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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

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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

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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

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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

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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

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