Magnesium in PDB 3cwe: PTP1B in Complex with A Phosphonic Acid Inhibitor

All present enzymatic activity of PTP1B in Complex with A Phosphonic Acid Inhibitor:
3.1.3.48;

The structure of PTP1B in Complex with A Phosphonic Acid Inhibitor, PDB code: 3cwe was solved by G.Scapin, Y.Han, B.P.Kennedy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.39 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.747, 88.747, 104.426, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 19.3

The structure of PTP1B in Complex with A Phosphonic Acid Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Bromine	(Br)	1 atom

The binding sites of Magnesium atom in the PTP1B in Complex with A Phosphonic Acid Inhibitor (pdb code 3cwe). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the PTP1B in Complex with A Phosphonic Acid Inhibitor, PDB code: 3cwe:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the PTP1B in Complex with A Phosphonic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PTP1B in Complex with A Phosphonic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1 b:15.4 occ:1.00 O A:HOH788 2.0 23.4 1.0 O A:HOH786 2.0 23.1 1.0 O A:HOH789 2.1 13.7 1.0 O A:HOH790 2.1 25.6 1.0 O A:HOH787 2.1 24.1 1.0 O A:HOH785 2.2 19.4 1.0 OE1 A:GLU630 4.1 12.0 1.0 OE2 A:GLU630 4.3 15.1 1.0 OE1 A:GLU629 4.3 11.2 1.0 O A:HOH908 4.4 23.6 1.0 O A:HOH1008 4.5 27.9 1.0 CD A:GLU630 4.7 12.9 1.0

Magnesium binding site 2 out of 3 in the PTP1B in Complex with A Phosphonic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of PTP1B in Complex with A Phosphonic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg2 b:25.8 occ:1.00 O A:HOH795 2.0 23.9 1.0 O A:HOH1073 2.0 40.4 1.0 O A:HOH792 2.1 26.0 1.0 O A:HOH794 2.1 30.4 1.0 O A:HOH791 2.3 26.7 1.0 O A:HOH796 2.4 31.7 1.0 O A:HOH793 3.7 26.9 1.0 O A:HOH1072 4.0 27.7 1.0 O A:HOH1074 4.0 40.7 1.0 OE1 A:GLU661 4.1 19.1 1.0 OE2 A:GLU659 4.1 22.4 1.0 OE1 A:GLU659 4.3 21.9 1.0 O A:HOH979 4.5 25.0 1.0 CD A:GLU659 4.6 20.5 1.0 NZ A:LYS641 4.7 21.2 1.0 CD A:GLU661 5.0 15.8 1.0

Magnesium binding site 3 out of 3 in the PTP1B in Complex with A Phosphonic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of PTP1B in Complex with A Phosphonic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg3 b:38.5 occ:1.00 O A:HOH800 2.1 30.6 1.0 O A:HOH797 2.1 37.0 1.0 O A:HOH799 2.2 25.9 1.0 O A:HOH798 2.5 35.8 1.0 O A:ASP548 4.0 11.3 1.0 O A:HOH1096 4.2 33.6 1.0 O A:HOH821 4.5 23.3 1.0 CB A:ASP548 4.6 12.6 1.0 O A:HOH1032 4.7 31.2 1.0 C61 A:825784 4.7 10.8 1.0 C62 A:825784 4.8 10.0 1.0 C60 A:825784 4.9 11.0 1.0 C A:ASP548 5.0 10.6 1.0 O A:HOH1022 5.0 32.5 1.0

Y.Han, M.Belley, C.I.Bayly, J.Colucci, C.Dufresne, A.Giroux, C.K.Lau, Y.Leblanc, D.Mckay, M.Therien, M.C.Wilson, K.Skorey, C.C.Chan, G.Scapin, B.P.Kennedy. Discovery of [(3-Bromo-7-Cyano-2-Naphthyl)(Difluoro) Methyl]Phosphonic Acid, A Potent and Orally Active Small Molecule PTP1B Inhibitor Bioorg.Med.Chem.Lett. V. 18 3200 2008.
ISSN: ISSN 0960-894X
PubMed: 18477508
DOI: 10.1016/J.BMCL.2008.04.064