Chlorine in PDB 4ual: Mrck Beta in Complex with BDP00005290

All present enzymatic activity of Mrck Beta in Complex with BDP00005290:
2.7.11.1;

The structure of Mrck Beta in Complex with BDP00005290, PDB code: 4ual 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)	43.51 / 1.71
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.030, 44.030, 91.120, 90.00, 107.27, 90.00
R / Rfree (%)	20.5 / 23.6

The binding sites of Chlorine atom in the Mrck Beta in Complex with BDP00005290 (pdb code 4ual). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mrck Beta in Complex with BDP00005290, PDB code: 4ual:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mrck Beta in Complex with BDP00005290


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 BDP00005290 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:25.5 occ:1.00 CL A:3FV501 0.0 25.5 1.0 CAB A:3FV501 1.7 19.2 1.0 CAC A:3FV501 2.7 20.8 1.0 CAF A:3FV501 2.9 17.6 1.0 OAH A:3FV501 3.3 20.9 1.0 O A:HOH723 3.4 15.3 1.0 O A:HOH722 3.5 17.5 1.0 CAG A:3FV501 3.5 18.2 1.0 CD A:LYS105 3.5 21.0 1.0 NZ A:LYS105 3.6 29.0 1.0 CA A:ASP218 3.7 24.1 1.0 OE2 A:GLU124 3.8 21.2 1.0 NAD A:3FV501 3.8 23.6 1.0 N A:ASP218 3.9 19.5 1.0 NAE A:3FV501 3.9 19.9 1.0 CE A:LYS105 4.0 29.2 1.0 CB A:ASP218 4.1 27.7 1.0 OD1 A:ASP218 4.1 19.7 1.0 CG A:ASP218 4.1 26.4 1.0 O A:HOH740 4.3 34.5 1.0 CG2 A:VAL90 4.6 25.9 1.0 CG A:LYS105 4.7 21.3 1.0 OD2 A:ASP218 4.7 29.7 1.0 NAO A:3FV501 4.8 21.7 1.0 CE A:MET153 4.9 20.7 1.0 CB A:LYS105 4.9 19.3 1.0 C A:ASP218 4.9 23.1 1.0

Chlorine binding site 2 out of 3 in the Mrck Beta in Complex with BDP00005290


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 BDP00005290 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:13.9 occ:0.50 N A:PHE391 3.2 16.4 1.0 CA A:GLY390 3.7 17.3 1.0 C A:GLY390 3.9 16.5 1.0 CB A:PHE391 3.9 24.3 1.0 CD2 A:LEU46 4.1 20.4 1.0 CA A:PHE391 4.2 14.8 1.0 O A:PHE391 4.7 22.5 1.0 N A:GLY390 4.9 18.8 1.0 C A:PHE391 5.0 15.4 1.0

Chlorine binding site 3 out of 3 in the Mrck Beta in Complex with BDP00005290


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mrck Beta in Complex with BDP00005290 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:39.1 occ:1.00 N A:VAL210 3.0 30.4 1.0 O A:HOH790 3.4 36.0 1.0 CB A:ASP209 3.6 26.3 1.0 CA A:ASP209 3.7 23.8 1.0 CB A:VAL210 3.7 31.2 1.0 C A:ASP209 3.8 28.3 1.0 CD1 A:TYR156 3.9 24.1 1.0 CA A:VAL210 3.9 29.5 1.0 N A:VAL157 3.9 26.1 1.0 CG2 A:VAL157 4.0 29.4 1.0 CG1 A:VAL210 4.0 34.4 1.0 CA A:TYR156 4.1 21.8 1.0 O A:TYR155 4.2 23.5 1.0 O A:HOH789 4.3 33.6 1.0 C A:TYR156 4.6 23.4 1.0 CB A:TYR156 4.6 23.0 1.0 CE1 A:TYR156 4.6 24.9 1.0 CG A:TYR156 4.7 23.4 1.0 CG A:ASP209 4.8 27.1 1.0 CB A:VAL157 4.9 26.2 1.0 CA A:VAL157 5.0 21.5 1.0 O A:ASP209 5.0 28.9 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