Magnesium in PDB 4y12: Crystal Structure of the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags

All present enzymatic activity of Crystal Structure of the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags:
2.7.11.1;

The structure of Crystal Structure of the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags, PDB code: 4y12 was solved by M.N.Lisa, P.M.Alzari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.90 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.452, 37.183, 108.032, 90.00, 97.93, 90.00
R / Rfree (%)	19.6 / 21.2

The structure of Crystal Structure of the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags (pdb code 4y12). 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 the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags, PDB code: 4y12:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags


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 the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:18.3 occ:1.00 O A:HOH607 2.2 36.9 1.0 O2A A:AGS501 2.2 34.3 1.0 OD2 A:ASP293 2.3 32.0 1.0 O A:HOH628 2.4 38.0 1.0 OD1 A:ASN281 2.4 28.7 1.0 O3B A:AGS501 2.9 58.5 1.0 CG A:ASP293 3.2 33.3 1.0 CG A:ASN281 3.4 29.0 1.0 PA A:AGS501 3.5 36.3 1.0 PB A:AGS501 3.5 48.6 1.0 CB A:ASP293 3.7 27.8 1.0 ND2 A:ASN281 3.8 23.9 1.0 O2B A:AGS501 3.8 49.7 1.0 O3A A:AGS501 3.8 40.6 1.0 O1A A:AGS501 4.1 33.8 1.0 PG A:AGS501 4.2 71.5 1.0 O2G A:AGS501 4.3 70.2 1.0 OD1 A:ASP293 4.3 29.5 1.0 OD2 A:ASP276 4.6 40.5 1.0 OE2 A:GLU280 4.6 46.0 1.0 O A:HOH602 4.6 36.9 1.0 O A:HOH658 4.7 47.5 1.0 MG A:MG504 4.7 26.1 1.0 CE A:LYS278 4.7 47.2 1.0 O5' A:AGS501 4.7 34.7 1.0 CG A:GLU280 4.7 31.6 1.0 CB A:ASN281 4.8 26.9 1.0 O A:HOH615 4.8 51.4 1.0 O1B A:AGS501 4.9 49.7 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags


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 the S/T Protein Kinase Pkng From Mycobacterium Tuberculosis in Complex with Ags within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg504 b:26.1 occ:1.00 O2G A:AGS501 2.0 70.2 1.0 O A:HOH629 2.2 41.4 1.0 OD1 A:ASP293 2.4 29.5 1.0 S1G A:AGS501 2.4 76.5 1.0 O A:HOH602 2.5 36.9 1.0 O A:HOH612 2.6 33.8 1.0 O A:HOH693 2.6 37.7 1.0 PG A:AGS501 2.7 71.5 1.0 OD2 A:ASP293 2.8 32.0 1.0 CG A:ASP293 3.0 33.3 1.0 O3B A:AGS501 3.7 58.5 1.0 O3G A:AGS501 3.9 72.7 1.0 OD2 A:ASP276 4.0 40.5 1.0 O A:HOH628 4.2 38.0 1.0 NZ A:LYS181 4.3 36.0 1.0 CA A:GLY295 4.3 32.0 1.0 CB A:ASP293 4.4 27.8 1.0 N A:GLY295 4.6 30.9 1.0 MG A:MG503 4.7 18.3 1.0 OH A:TYR305 4.7 51.7 1.0 N A:ALA296 4.7 27.4 1.0 C A:GLY295 4.7 34.9 1.0 O A:ASP293 4.8 30.8 1.0

M.N.Lisa, M.Gil, G.Andre-Leroux, N.Barilone, R.Duran, R.M.Biondi, P.M.Alzari. Molecular Basis of the Activity and the Regulation of the Eukaryotic-Like S/T Protein Kinase Pkng From Mycobacterium Tuberculosis. Structure 2015.
ISSN: ISSN 0969-2126
PubMed: 25960409
DOI: 10.1016/J.STR.2015.04.001