Fluorine in PDB 5n63: Crystal Structure of P38ALPHA in Complex with Lipid Pocket Ligand 9C

All present enzymatic activity of Crystal Structure of P38ALPHA in Complex with Lipid Pocket Ligand 9C:
2.7.11.24;

The structure of Crystal Structure of P38ALPHA in Complex with Lipid Pocket Ligand 9C, PDB code: 5n63 was solved by M.Buehrmann, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.26 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.390, 74.900, 78.320, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.8

The binding sites of Fluorine atom in the Crystal Structure of P38ALPHA in Complex with Lipid Pocket Ligand 9C (pdb code 5n63). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of P38ALPHA in Complex with Lipid Pocket Ligand 9C, PDB code: 5n63:

Fluorine binding site 1 out of 1 in the Crystal Structure of P38ALPHA in Complex with Lipid Pocket Ligand 9C


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 P38ALPHA in Complex with Lipid Pocket Ligand 9C within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:71.0 occ:1.00 FAZ A:8OW401 0.0 71.0 1.0 CAW A:8OW401 1.3 70.7 1.0 CAV A:8OW401 2.3 71.0 1.0 CAX A:8OW401 2.3 71.4 1.0 CG2 A:ILE259 3.3 75.8 1.0 CG A:PRO242 3.5 64.9 1.0 CAU A:8OW401 3.6 71.7 1.0 CAY A:8OW401 3.6 71.6 1.0 CD A:PRO242 3.7 66.5 1.0 CD1 A:ILE259 3.7 78.1 1.0 CD2 A:LEU291 3.8 56.6 1.0 CG1 A:ILE259 3.9 77.6 1.0 CD2 A:LEU236 3.9 51.5 1.0 CAT A:8OW401 4.1 71.4 1.0 CB A:ILE259 4.3 76.6 1.0 CB A:PRO242 4.4 64.7 1.0 CD1 A:LEU236 4.4 54.1 1.0 CG A:LEU291 4.5 55.4 1.0 CG A:LEU236 4.7 53.7 1.0 CD1 A:LEU291 4.9 53.9 1.0 CD1 A:LEU232 4.9 50.5 1.0 N A:PRO242 5.0 67.0 1.0

M.Buhrmann, B.M.Wiedemann, M.P.Muller, J.Hardick, M.Ecke, D.Rauh. Structure-Based Design, Synthesis and Crystallization of 2-Arylquinazolines As Lipid Pocket Ligands of P38 Alpha Mapk. Plos One V. 12 84627 2017.
ISSN: ESSN 1932-6203
PubMed: 28892510
DOI: 10.1371/JOURNAL.PONE.0184627