Bromine in PDB 1t49: Allosteric Inhibition of Protein Tyrosine Phosphatase 1B

All present enzymatic activity of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B:
3.1.3.48;

The structure of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B, PDB code: 1t49 was solved by C.Wiesmann, K.J.Barr, J.Kung, J.Zhu, W.Shen, B.J.Fahr, M.Zhong, L.Taylor, M.Randal, R.S.Mcdowell, S.K.Hansen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.394, 88.394, 104.615, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 23.6

The structure of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Bromine atom in the Allosteric Inhibition of Protein Tyrosine Phosphatase 1B (pdb code 1t49). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Allosteric Inhibition of Protein Tyrosine Phosphatase 1B, PDB code: 1t49:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Allosteric Inhibition of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:32.6 occ:0.70 BR22 A:892301 0.0 32.6 0.7 C13 A:892301 1.9 32.6 0.7 C14 A:892301 2.9 32.0 0.7 C12 A:892301 2.9 30.9 0.7 O20 A:892301 3.0 31.2 0.7 OE2 A:GLU200 3.3 49.6 1.0 O A:HOH494 3.5 39.7 1.0 NZ A:LYS197 3.5 43.3 1.0 CD A:GLU200 3.7 42.1 1.0 O A:PHE196 4.0 21.3 1.0 CB A:PHE196 4.0 21.4 1.0 CG A:GLU200 4.1 40.0 1.0 C A:PHE196 4.1 21.2 1.0 C11 A:892301 4.2 29.4 0.7 C15 A:892301 4.2 33.0 0.7 CD A:LYS197 4.3 34.9 1.0 OE1 A:GLU200 4.4 41.7 1.0 N A:LYS197 4.4 18.9 1.0 CE A:LYS197 4.5 40.7 1.0 CA A:PHE196 4.7 19.1 1.0 CG A:LYS197 4.7 29.8 1.0 CA A:LYS197 4.7 18.4 1.0 C16 A:892301 4.7 32.1 0.7 O A:ASN193 4.8 19.9 1.0 O A:HOH480 4.8 36.0 1.0 ND2 A:ASN193 4.9 29.5 1.0

Bromine binding site 2 out of 2 in the Allosteric Inhibition of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:34.1 occ:0.70 BR21 A:892301 0.0 34.1 0.7 C15 A:892301 1.9 33.0 0.7 C16 A:892301 2.9 32.1 0.7 C14 A:892301 2.9 32.0 0.7 O20 A:892301 3.1 31.2 0.7 CE2 A:PHE280 3.8 38.8 1.0 CD2 A:PHE196 4.0 25.6 1.0 C18 A:892301 4.1 24.7 0.7 CD2 A:PHE280 4.2 39.3 1.0 CE2 A:PHE196 4.2 28.0 1.0 C11 A:892301 4.2 29.4 0.7 C13 A:892301 4.2 32.6 0.7 C17 A:892301 4.4 23.9 0.7 C12 A:892301 4.7 30.9 0.7 CG A:PHE196 4.9 23.8 1.0 CZ A:PHE280 4.9 39.2 1.0

C.Wiesmann, K.J.Barr, J.Kung, J.Zhu, D.A.Erlanson, W.Shen, B.J.Fahr, M.Zhong, L.Taylor, M.Randal, R.S.Mcdowell, S.K.Hansen. Allosteric Inhibition of Protein Tyrosine Phosphatase 1B. Nat.Struct.Mol.Biol. V. 11 730 2004.
ISSN: ISSN 1545-9993
PubMed: 15258570
DOI: 10.1038/NSMB803