Magnesium in PDB 1q6t: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11:
3.1.3.48;

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11, PDB code: 1q6t was solved by G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.029, 87.828, 138.926, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Magnesium atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 (pdb code 1q6t). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11, PDB code: 1q6t:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg6000 b:32.4 occ:0.50 O A:HOH6006 1.9 19.6 0.5 O A:HOH6002 2.0 34.1 0.5 O A:HOH6001 2.0 36.7 0.5 O A:HOH6004 2.5 31.7 0.5 O A:HOH6003 2.6 19.9 0.5 O A:HOH6005 2.7 25.4 0.5 OE1 A:GLU629 3.8 33.7 1.0 OE1 A:GLU630 4.0 41.6 1.0 OE2 A:GLU630 4.1 45.8 1.0 CD A:GLU630 4.5 43.4 1.0 CD A:GLU629 4.7 32.7 1.0

Magnesium binding site 2 out of 2 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg5000 b:26.9 occ:0.50 O B:HOH5003 1.9 20.8 0.5 O B:HOH5005 1.9 18.9 0.5 O B:HOH5002 2.1 28.5 0.5 O B:HOH5001 2.7 27.2 0.5 O B:HOH5004 2.9 29.7 0.5 OE1 B:GLU1129 4.2 35.9 1.0 OE1 B:GLU1130 4.4 37.2 1.0 OE2 B:GLU1130 4.6 41.4 1.0 CD B:GLU1130 4.9 37.4 1.0 CD B:GLU1129 5.0 35.6 1.0

G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah. The Structural Basis For the Selectivity of Benzotriazole Inhibitors of PTP1B Biochemistry V. 42 11451 2003.
ISSN: ISSN 0006-2960
PubMed: 14516196
DOI: 10.1021/BI035098J