Vanadium in PDB 2i4e: Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors

All present enzymatic activity of Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors:
3.1.3.48;

The structure of Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors, PDB code: 2i4e was solved by A.G.Evdokimov, M.E.Pokross, R.L.Walter, M.Mekel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.10 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.058, 71.721, 69.859, 90.00, 93.31, 90.00
R / Rfree (%)	18.3 / 22.1

The binding sites of Vanadium atom in the Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors (pdb code 2i4e). This binding sites where shown within 5.0 Angstroms radius around Vanadium atom.
In total 2 binding sites of Vanadium where determined in the Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors, PDB code: 2i4e:
Jump to Vanadium binding site number: 1; 2;

Vanadium binding site 1 out of 2 in the Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 1 of Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:V1 b:20.1 occ:1.00 V A:VO41 0.0 20.1 1.0 O3 A:VO41 1.7 20.5 1.0 O1 A:VO41 1.7 20.2 1.0 O2 A:VO41 1.8 19.1 1.0 O4 A:VO41 2.0 20.8 1.0 SG A:CYS1904 2.5 17.8 1.0 CB A:CYS1904 3.5 17.1 1.0 OD2 A:ASP1870 3.8 27.3 1.0 N A:GLY1909 3.8 17.6 1.0 N A:ALA1906 3.8 16.6 1.0 NE A:ARG1910 3.9 21.0 1.0 O A:HOH43 4.0 24.8 1.0 NH2 A:ARG1910 4.0 19.1 1.0 N A:SER1905 4.0 16.3 1.0 N A:ARG1910 4.0 17.3 1.0 O A:HOH155 4.1 35.2 1.0 NE2 A:GLN1948 4.1 18.8 1.0 N A:GLY1907 4.2 17.4 1.0 N A:VAL1908 4.3 16.7 1.0 CA A:GLY1909 4.4 19.8 1.0 CB A:ALA1906 4.4 19.8 1.0 CZ A:ARG1910 4.5 23.1 1.0 CA A:ALA1906 4.6 15.9 1.0 CG A:ASP1870 4.6 25.4 1.0 CB A:ARG1910 4.7 19.0 1.0 CA A:CYS1904 4.7 16.2 1.0 C A:GLY1909 4.7 17.2 1.0 C A:SER1905 4.8 15.3 1.0 CA A:SER1905 4.8 16.1 1.0 C A:ALA1906 4.8 17.9 1.0 C A:CYS1904 4.8 16.6 1.0 CG A:ARG1910 4.8 17.5 1.0 C A:VAL1908 4.8 18.0 1.0 CB A:SER1905 4.9 16.5 1.0 CA A:GLY1907 4.9 17.5 1.0 OD1 A:ASP1870 4.9 27.8 1.0 CG2 A:VAL1908 4.9 20.5 1.0 CA A:ARG1910 5.0 16.3 1.0

Vanadium binding site 2 out of 2 in the Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 2 of Structural Studies of Protein Tyrosine Phosphatase Beta Catalytic Domain in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:V2 b:23.6 occ:1.00 V B:VO42 0.0 23.6 1.0 O2 B:VO42 1.7 22.7 1.0 O1 B:VO42 1.7 25.4 1.0 O3 B:VO42 1.8 23.2 1.0 O4 B:VO42 2.0 25.7 1.0 SG B:CYS1904 2.5 21.7 1.0 CB B:CYS1904 3.5 21.1 1.0 OD1 B:ASP1870 3.8 31.6 1.0 N B:GLY1909 3.8 20.6 1.0 N B:ALA1906 3.8 20.5 1.0 NE B:ARG1910 3.9 24.9 1.0 O B:HOH98 4.0 28.9 1.0 N B:ARG1910 4.0 22.6 1.0 NH2 B:ARG1910 4.0 22.2 1.0 N B:SER1905 4.0 18.1 1.0 NE2 B:GLN1948 4.1 23.2 1.0 N B:GLY1907 4.2 19.6 1.0 O B:HOH84 4.2 40.6 1.0 N B:VAL1908 4.3 21.0 1.0 CB B:ALA1906 4.3 21.0 1.0 CA B:GLY1909 4.3 23.4 1.0 CZ B:ARG1910 4.5 22.8 1.0 CA B:ALA1906 4.5 21.6 1.0 CG B:ASP1870 4.6 28.7 1.0 C B:GLY1909 4.7 20.1 1.0 CB B:ARG1910 4.7 21.1 1.0 CA B:CYS1904 4.7 19.8 1.0 C B:ALA1906 4.8 21.3 1.0 C B:SER1905 4.8 18.1 1.0 CA B:SER1905 4.8 18.6 1.0 CG B:ARG1910 4.8 20.3 1.0 C B:VAL1908 4.8 23.4 1.0 C B:CYS1904 4.8 21.1 1.0 CB B:SER1905 4.9 18.4 1.0 CG2 B:VAL1908 4.9 23.8 1.0 OD2 B:ASP1870 4.9 31.0 1.0 CD B:ARG1910 5.0 20.5 1.0 CA B:ARG1910 5.0 19.3 1.0

A.G.Evdokimov, M.Pokross, R.Walter, M.Mekel, B.Cox, C.Li, R.Bechard, F.Genbauffe, R.Andrews, C.Diven, B.Howard, V.Rastogi, J.Gray, M.Maier, K.G.Peters. Engineering the Catalytic Domain of Human Protein Tyrosine Phosphatase Beta For Structure-Based Drug Discovery. Acta Crystallogr.,Sect.D V. 62 1435 2006.
ISSN: ISSN 0907-4449
PubMed: 17139078
DOI: 10.1107/S0907444906037784