Chlorine 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:

Magnesium

(Mg)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mrck Beta in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:23.5 occ:0.50 N A:PHE391 3.2 22.3 1.0 CA A:GLY390 3.8 21.6 1.0 CB A:PHE391 3.8 23.2 1.0 C A:GLY390 4.0 22.4 1.0 CA A:PHE391 4.1 23.1 1.0 CD2 A:LEU46 4.5 25.3 1.0 O A:PHE391 4.5 23.9 1.0 C A:PHE391 4.8 24.0 1.0 N A:GLY390 5.0 21.9 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mrck Beta in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:41.6 occ:1.00 N A:VAL210 3.1 31.1 1.0 O A:HOH770 3.3 38.4 1.0 N A:VAL157 3.5 29.8 1.0 CB A:VAL210 3.7 33.0 1.0 CA A:ASP209 3.8 29.0 1.0 CG2 A:VAL157 3.8 33.4 1.0 CA A:TYR156 3.8 26.4 1.0 O A:TYR155 3.8 28.1 1.0 CB A:ASP209 3.9 29.5 1.0 C A:ASP209 3.9 30.4 1.0 CA A:VAL210 4.0 34.1 1.0 CD1 A:TYR156 4.0 23.7 1.0 CG1 A:VAL210 4.1 33.8 1.0 C A:TYR156 4.2 28.0 1.0 CB A:TYR156 4.5 25.4 1.0 CB A:VAL157 4.6 33.2 1.0 CA A:VAL157 4.6 31.4 1.0 CG1 A:VAL157 4.6 34.8 1.0 C A:TYR155 4.7 26.9 1.0 CG A:TYR156 4.7 24.1 1.0 N A:TYR156 4.7 25.9 1.0 O A:HOH769 4.8 48.2 1.0 CE1 A:TYR156 4.8 23.1 1.0 CG2 A:VAL210 4.9 34.7 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