Fluorine 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:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	2 atoms

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

Fluorine 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 Fluorine with other atoms in the F binding site number 1 of Mrck Beta in Complex with Tpca-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F416 b:45.1 occ:1.00 FAE A:NM7416 0.0 45.1 1.0 CAO A:NM7416 1.4 45.7 1.0 CAG A:NM7416 2.4 45.9 1.0 CAF A:NM7416 2.4 45.4 1.0 CA A:GLY83 3.0 54.5 1.0 N A:ARG84 3.3 58.1 1.0 C A:GLY83 3.6 55.8 1.0 O A:ARG84 3.6 61.3 1.0 CAH A:NM7416 3.6 45.9 1.0 CAI A:NM7416 3.7 44.8 1.0 O A:ILE82 3.8 52.7 1.0 C A:ARG84 4.0 60.4 1.0 CAP A:NM7416 4.1 44.5 1.0 N A:GLY83 4.2 53.2 1.0 CA A:ARG84 4.3 59.8 1.0 C A:ILE82 4.5 52.0 1.0 O A:GLY83 4.7 55.4 1.0 N A:GLY85 4.8 59.7 1.0

Fluorine 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 Fluorine with other atoms in the F binding site number 2 of Mrck Beta in Complex with Tpca-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F416 b:50.2 occ:1.00 FAE B:NM7416 0.0 50.2 1.0 CAO B:NM7416 1.4 47.2 1.0 CAF B:NM7416 2.4 46.1 1.0 CAG B:NM7416 2.5 46.1 1.0 CAH B:NM7416 3.7 45.0 1.0 CAI B:NM7416 3.7 44.5 1.0 O B:ARG84 3.8 72.5 1.0 CA B:GLY83 3.9 65.5 1.0 N B:ARG84 4.0 69.6 1.0 O B:ILE82 4.2 61.6 1.0 CAP B:NM7416 4.2 42.2 1.0 C B:GLY83 4.5 67.1 1.0 C B:ARG84 4.6 71.7 1.0 N B:GLY83 4.8 62.3 1.0 C B:ILE82 4.8 60.4 1.0 CA B:ARG84 5.0 71.4 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