Magnesium in PDB 3pgl: Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole

All present enzymatic activity of Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole:
3.1.3.16;

The structure of Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole, PDB code: 3pgl was solved by M.Zhang, E.J.Cho, G.Burstein, D.Siegel, Y.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.525, 78.260, 62.682, 90.00, 111.93, 90.00
R / Rfree (%)	20.7 / 26.5

The binding sites of Magnesium atom in the Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole (pdb code 3pgl). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole, PDB code: 3pgl:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1 b:25.4 occ:1.00 O A:HOH2 1.9 23.0 1.0 O A:HOH258 1.9 19.1 1.0 OD2 A:ASP96 2.0 19.6 1.0 O A:ASP98 2.1 17.3 1.0 OD1 A:ASN207 2.1 18.1 1.0 O A:HOH32 2.3 17.4 1.0 CG A:ASP96 3.0 18.8 1.0 CG A:ASN207 3.2 22.2 1.0 C A:ASP98 3.3 19.2 1.0 OD1 A:ASP96 3.4 17.9 1.0 ND2 A:ASN207 3.6 20.1 1.0 OD1 A:ASP206 3.8 26.1 1.0 OG1 A:THR100 3.9 23.3 1.0 O A:HOH34 4.1 30.8 1.0 OE1 A:GLU99 4.2 24.8 1.0 CA A:ASP98 4.2 20.1 1.0 CB A:GLU99 4.3 20.6 1.0 N A:GLU99 4.3 19.0 1.0 CB A:ASP98 4.4 19.9 1.0 CB A:ASP96 4.4 18.3 1.0 N A:ASP98 4.4 20.2 1.0 N A:THR100 4.5 21.9 1.0 CB A:SER208 4.5 26.6 1.0 CB A:ASN207 4.5 20.5 1.0 CA A:GLU99 4.6 20.8 1.0 N A:ASN207 4.6 20.8 1.0 C A:GLU99 4.6 21.3 1.0 CG A:ASP206 4.8 24.8 1.0 C A:LEU97 5.0 19.2 1.0 CD A:GLU99 5.0 25.5 1.0 CB A:THR100 5.0 23.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Small C-Terminal Domain Phosphatase 1 (SCP1) Bound to Rabeprazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1 b:30.1 occ:1.00 O B:HOH66 1.7 37.4 1.0 O B:HOH4 1.9 31.0 1.0 O B:ASP98 2.2 21.8 1.0 OD1 B:ASN207 2.2 30.2 1.0 O B:HOH2 2.3 24.9 1.0 OD2 B:ASP96 2.3 28.0 1.0 CG B:ASP96 3.1 27.0 1.0 OD1 B:ASP96 3.3 20.6 1.0 CG B:ASN207 3.3 32.1 1.0 C B:ASP98 3.3 23.9 1.0 ND2 B:ASN207 3.7 29.2 1.0 CA B:ASP98 4.0 24.1 1.0 CB B:ASP98 4.1 24.3 1.0 OD1 B:ASP206 4.1 40.8 1.0 OG1 B:THR100 4.1 24.9 1.0 N B:ASP98 4.2 24.2 1.0 OE1 B:GLU99 4.2 23.3 1.0 O B:HOH257 4.3 47.9 1.0 CB B:GLU99 4.4 27.1 1.0 N B:GLU99 4.4 24.3 1.0 CB B:ASP96 4.4 27.4 1.0 CB B:ASN207 4.5 31.1 1.0 N B:ASN207 4.8 32.2 1.0 CG B:ASP206 4.8 36.2 1.0 CA B:GLU99 4.8 26.3 1.0 N B:THR100 4.8 27.5 1.0 OD2 B:ASP206 4.9 37.4 1.0

M.Zhang, E.J.Cho, G.Burstein, D.Siegel, Y.Zhang. Selective Inactivation of A Human Neuronal Silencing Phosphatase By A Small Molecule Inhibitor. Acs Chem.Biol. V. 6 511 2011.
ISSN: ISSN 1554-8929
PubMed: 21348431
DOI: 10.1021/CB100357T