Magnesium in PDB 1q6s: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9:
3.1.3.48;

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9, PDB code: 1q6s 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)	20.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.858, 87.761, 138.118, 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 9 also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Magnesium atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9 (pdb code 1q6s). 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 9, PDB code: 1q6s:
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 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg4000 b:25.5 occ:0.50 O A:HOH4004 1.8 21.9 0.5 O A:HOH4002 1.9 36.9 0.5 O A:HOH4003 1.9 18.7 0.5 O A:HOH4006 1.9 22.8 1.0 O A:HOH4001 2.1 20.7 0.5 O A:HOH4005 2.3 27.5 0.5 O A:HOH3339 4.0 40.1 1.0 OD2 A:ASP522 4.0 18.5 1.0 OD1 A:ASP522 4.2 22.4 1.0 OE1 A:GLU526 4.3 23.3 1.0 O A:HOH3276 4.4 29.6 1.0 CG A:ASP522 4.5 19.6 1.0 O A:HOH3307 5.0 31.5 1.0

Magnesium binding site 2 out of 2 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg5000 b:23.0 occ:0.50 O B:HOH5005 1.9 21.5 0.5 O B:HOH5003 1.9 17.6 1.0 O B:HOH5006 2.0 22.3 0.5 O B:HOH5001 2.1 28.4 0.5 O B:HOH5004 2.4 30.6 1.0 O B:HOH5002 2.9 39.4 0.5 OE1 B:GLU1129 4.0 20.3 1.0 OE1 B:GLU1130 4.1 19.6 1.0 O B:HOH3237 4.2 35.8 1.0 OE2 B:GLU1130 4.5 23.7 1.0 CD B:GLU1130 4.8 19.7 1.0 CD B:GLU1129 4.8 19.4 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