Chlorine in PDB 3qfv: Mrck Beta in Complex with Tpca-1

The structure of Mrck Beta in Complex with Tpca-1, PDB code: 3qfv was solved by T.J.Heikkila, E.Wheatley, D.Crighton, E.Schroder, A.Boakes, S.J.Kaye, M.Mezna, L.Pang, M.Rushbrooke, A.Turnbull, M.F.Olson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.97 / 2.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.810, 123.360, 85.490, 90.00, 100.69, 90.00
R / Rfree (%)	19.2 / 26.8

The structure of Mrck Beta in Complex with Tpca-1 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Mrck Beta in Complex with Tpca-1 (pdb code 3qfv). 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 Tpca-1, PDB code: 3qfv:
Jump to Chlorine binding site number: 1; 2;

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


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 Tpca-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl417 b:56.0 occ:1.00 O B:HOH467 3.1 14.1 1.0 C B:ASP145 4.1 35.0 1.0 O B:ASP145 4.2 34.8 1.0 O B:HOH483 4.2 13.5 1.0 CA B:ASP145 4.3 33.7 1.0 CG1 B:VAL35 4.4 33.0 1.0 N B:GLU146 4.5 37.3 1.0 NZ B:LYS109 4.5 30.4 1.0 CA B:GLU146 4.6 39.0 1.0 OG1 B:THR39 4.6 52.2 1.0 OE1 B:GLN144 4.7 31.2 1.0 N B:ASP145 4.9 31.3 1.0 O B:GLN144 5.0 30.1 1.0

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


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 Tpca-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl418 b:57.2 occ:1.00 O B:HOH483 2.5 13.5 1.0 OE1 B:GLN144 3.6 31.2 1.0 O B:HIS395 3.7 32.7 1.0 CB B:CYS36 3.8 38.0 1.0 NE2 B:GLN144 4.1 32.4 1.0 O B:ASP32 4.1 30.5 1.0 CD B:GLN144 4.1 30.3 1.0 C B:PHE398 4.2 27.9 1.0 CB B:PHE398 4.2 26.4 1.0 CA B:CYS36 4.3 38.0 1.0 CG1 B:ILE399 4.3 29.7 1.0 O B:PHE398 4.3 27.6 1.0 SG B:CYS36 4.3 41.8 1.0 N B:ILE399 4.4 28.5 1.0 N B:CYS36 4.5 35.4 1.0 CA B:ILE399 4.6 28.2 1.0 CA B:PHE398 4.7 27.2 1.0 C B:HIS395 4.8 34.9 1.0 CB B:HIS395 4.8 39.9 1.0 C B:ASP32 5.0 29.6 1.0

T.Heikkila, E.Wheatley, D.Crighton, E.Schroder, A.Boakes, S.J.Kaye, M.Mezna, L.Pang, M.Rushbrooke, A.Turnbull, M.F.Olson. Co-Crystal Structures of Inhibitors with Mrck Beta , A Key Regulator of Tumor Cell Invasion. Plos One V. 6 24825 2011.
ISSN: ESSN 1932-6203
PubMed: 21949762
DOI: 10.1371/JOURNAL.PONE.0024825