Magnesium in PDB 4uak: Mrck Beta in Complex with Adp

All present enzymatic activity of Mrck Beta in Complex with Adp:
2.7.11.1;

The structure of Mrck Beta in Complex with Adp, PDB code: 4uak was solved by A.W.Schuettelkopf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.50 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.200, 43.970, 91.330, 90.00, 107.41, 90.00
R / Rfree (%)	19.6 / 24.3

The structure of Mrck Beta in Complex with Adp also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Mrck Beta in Complex with Adp (pdb code 4uak). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Mrck Beta in Complex with Adp, PDB code: 4uak:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Mrck Beta in Complex with Adp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Mrck Beta in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:39.2 occ:1.00 O A:HOH777 2.0 38.5 1.0 O A:HOH737 2.0 26.5 1.0 OD2 A:ASP218 2.2 33.5 1.0 O1B A:ADP501 2.2 41.3 1.0 OD1 A:ASP218 2.2 30.7 1.0 CG A:ASP218 2.4 31.2 1.0 PB A:ADP501 3.4 39.3 1.0 O2B A:ADP501 3.5 34.2 1.0 OD2 A:ASP200 3.9 32.6 1.0 CB A:ASP218 4.0 28.9 1.0 MG A:MG503 4.0 34.2 1.0 O A:HOH778 4.0 38.1 1.0 OG A:SER221 4.4 25.0 1.0 O3A A:ADP501 4.4 35.7 1.0 CA A:GLY220 4.4 24.2 1.0 N A:GLY220 4.4 23.0 1.0 O3B A:ADP501 4.5 38.2 1.0 O A:ASP218 4.5 24.6 1.0 C A:GLY220 4.6 24.1 1.0 N A:SER221 4.7 23.3 1.0 C A:ASP218 4.7 26.8 1.0 CA A:ASP218 4.7 28.3 1.0 NZ A:LYS105 4.8 30.9 1.0 O2A A:ADP501 4.8 36.4 1.0 PA A:ADP501 5.0 37.0 1.0

Magnesium binding site 2 out of 2 in the Mrck Beta in Complex with Adp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Mrck Beta in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:34.2 occ:1.00 O A:HOH779 1.9 34.5 1.0 O A:HOH778 2.0 38.1 1.0 OD2 A:ASP218 2.2 33.5 1.0 O2A A:ADP501 2.2 36.4 1.0 OD1 A:ASN205 2.2 26.1 1.0 O2B A:ADP501 2.2 34.2 1.0 CG A:ASP218 3.0 31.2 1.0 CG A:ASN205 3.1 24.7 1.0 PB A:ADP501 3.3 39.3 1.0 CB A:ASP218 3.3 28.9 1.0 PA A:ADP501 3.4 37.0 1.0 ND2 A:ASN205 3.4 25.9 1.0 O3A A:ADP501 3.7 35.7 1.0 O1B A:ADP501 3.8 41.3 1.0 MG A:MG502 4.0 39.2 1.0 OD1 A:ASP218 4.1 30.7 1.0 OD1 A:ASP204 4.1 42.5 1.0 O A:HOH777 4.2 38.5 1.0 O3' A:ADP501 4.2 42.0 1.0 OD2 A:ASP200 4.4 32.6 1.0 C5' A:ADP501 4.4 40.5 1.0 O5' A:ADP501 4.4 39.3 1.0 O1A A:ADP501 4.5 35.0 1.0 CB A:ASN205 4.5 24.1 1.0 O3B A:ADP501 4.6 38.2 1.0 C3' A:ADP501 4.8 41.2 1.0 O A:HOH737 4.8 26.5 1.0 CA A:ASP218 4.8 28.3 1.0 O A:ASP204 4.9 27.6 1.0 CA A:ASN205 4.9 23.8 1.0 CE A:LYS202 5.0 28.6 1.0

M.Unbekandt, D.R.Croft, D.Crighton, M.Mezna, D.Mcarthur, P.Mcconnell, A.W.Schuttelkopf, S.Belshaw, A.Pannifer, M.Sime, J.Bower, M.Drysdale, M.F.Olson. A Novel Small-Molecule Mrck Inhibitor Blocks Cancer Cell Invasion. Cell Commun. Signal V. 12 54 2014.
ISSN: ISSN 1478-811X
PubMed: 25288205
DOI: 10.1186/PREACCEPT-1467335606136283