Fluorine in PDB 3r0t: Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279:
2.7.11.1;

The structure of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279, PDB code: 3r0t was solved by R.Battistutta, E.Papinutto, G.Lolli, F.Pierre, M.Haddach, D.M.Ryckman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.18 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.352, 46.184, 63.300, 90.00, 111.51, 90.00
R / Rfree (%)	16 / 21.1

The binding sites of Fluorine atom in the Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279 (pdb code 3r0t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279, PDB code: 3r0t:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279 within 5.0Å range: probe atom residue distance (Å) B Occ A:F338 b:37.0 occ:1.00 FAC A:FU9338 0.0 37.0 1.0 CBF A:FU9338 1.3 33.4 1.0 FAE A:FU9338 2.1 40.8 1.0 FAD A:FU9338 2.2 39.2 1.0 CAX A:FU9338 2.3 18.9 1.0 C A:GLY46 3.0 27.9 1.0 CAH A:FU9338 3.1 16.3 1.0 O A:GLY46 3.2 24.7 1.0 N A:ARG47 3.2 29.3 1.0 CAL A:FU9338 3.3 17.9 1.0 CA A:GLY46 3.4 29.7 1.0 CG2 A:VAL53 3.5 17.4 1.0 CB A:VAL53 3.6 18.8 1.0 CA A:ARG47 3.9 33.1 1.0 N A:GLY46 3.9 25.9 1.0 C A:ARG47 4.0 36.3 1.0 O A:HOH636 4.0 37.9 1.0 N A:VAL53 4.2 13.8 1.0 N A:GLY48 4.3 36.6 1.0 CAF A:FU9338 4.3 18.7 1.0 O A:ARG47 4.4 37.4 1.0 CAV A:FU9338 4.5 14.0 1.0 CA A:VAL53 4.5 13.6 1.0 CG1 A:VAL53 4.7 21.7 1.0 C A:LEU45 4.7 23.7 1.0 O A:HOH616 4.8 26.6 1.0 CAG A:FU9338 4.9 19.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279 within 5.0Å range: probe atom residue distance (Å) B Occ A:F338 b:39.2 occ:1.00 FAD A:FU9338 0.0 39.2 1.0 CBF A:FU9338 1.3 33.4 1.0 FAC A:FU9338 2.2 37.0 1.0 FAE A:FU9338 2.2 40.8 1.0 CAX A:FU9338 2.3 18.9 1.0 CAH A:FU9338 2.8 16.3 1.0 CAL A:FU9338 3.5 17.9 1.0 CE1 A:HIS160 3.9 28.5 1.0 NE2 A:HIS160 4.0 25.7 1.0 CAF A:FU9338 4.1 18.7 1.0 O A:HOH616 4.2 26.6 1.0 O A:HOH636 4.2 37.9 1.0 N A:ARG47 4.2 29.3 1.0 O A:ARG47 4.3 37.4 1.0 C A:ARG47 4.4 36.3 1.0 C A:GLY46 4.5 27.9 1.0 CA A:GLY46 4.5 29.7 1.0 CAV A:FU9338 4.7 14.0 1.0 N A:GLY48 4.7 36.6 1.0 CA A:ARG47 4.9 33.1 1.0 CAG A:FU9338 4.9 19.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-5279 within 5.0Å range: probe atom residue distance (Å) B Occ A:F338 b:40.8 occ:1.00 FAE A:FU9338 0.0 40.8 1.0 CBF A:FU9338 1.3 33.4 1.0 FAC A:FU9338 2.1 37.0 1.0 FAD A:FU9338 2.2 39.2 1.0 CAX A:FU9338 2.4 18.9 1.0 CAL A:FU9338 2.8 17.9 1.0 O A:HOH616 2.8 26.6 1.0 O A:HOH636 3.0 37.9 1.0 CG2 A:VAL53 3.3 17.4 1.0 O A:HOH381 3.4 18.3 1.0 CAH A:FU9338 3.6 16.3 1.0 CB A:VAL53 4.0 18.8 1.0 NE2 A:HIS160 4.1 25.7 1.0 CAV A:FU9338 4.1 14.0 1.0 NAQ A:FU9338 4.3 15.0 1.0 CE1 A:HIS160 4.6 28.5 1.0 CG1 A:VAL53 4.7 21.7 1.0 CAF A:FU9338 4.8 18.7 1.0 CAM A:FU9338 4.9 13.9 1.0 CAG A:FU9338 5.0 19.7 1.0

R.Battistutta, G.Cozza, F.Pierre, E.Papinutto, G.Lolli, S.Sarno, S.E.O'brien, A.Siddiqui-Jain, M.Haddach, K.Anderes, D.M.Ryckman, F.Meggio, L.A.Pinna. Unprecedented Selectivity and Structural Determinants of A New Class of Protein Kinase CK2 Inhibitors in Clinical Trials For the Treatment of Cancer. Biochemistry V. 50 8478 2011.
ISSN: ISSN 0006-2960
PubMed: 21870818
DOI: 10.1021/BI2008382