Fluorine in PDB 3zsi: X-Ray Structure of P38ALPHA Bound to Vx-745

All present enzymatic activity of X-Ray Structure of P38ALPHA Bound to Vx-745:
2.7.11.24;

The structure of X-Ray Structure of P38ALPHA Bound to Vx-745, PDB code: 3zsi was solved by R.Azevedo, M.Van Zeeland, H.Raaijmakers, B.Kazemier, A.Oubrie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.28 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.550, 73.650, 76.570, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 27.1

The structure of X-Ray Structure of P38ALPHA Bound to Vx-745 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the X-Ray Structure of P38ALPHA Bound to Vx-745 (pdb code 3zsi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of P38ALPHA Bound to Vx-745, PDB code: 3zsi:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of P38ALPHA Bound to Vx-745


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of P38ALPHA Bound to Vx-745 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:36.1 occ:1.00 F1 A:52P1000 0.0 36.1 1.0 C2 A:52P1000 1.3 35.9 1.0 C28 A:52P1000 2.4 36.2 1.0 C3 A:52P1000 2.4 35.8 1.0 C A:VAL105 3.1 35.6 1.0 CD2 A:LEU86 3.2 34.0 1.0 N A:VAL105 3.2 35.8 1.0 C A:LEU104 3.3 35.7 1.0 N A:THR106 3.3 35.4 1.0 O A:VAL105 3.3 35.5 1.0 CB A:THR106 3.4 33.7 1.0 CB A:LEU104 3.4 34.4 1.0 CA A:VAL105 3.5 36.3 1.0 O A:LEU104 3.5 36.0 1.0 C26 A:52P1000 3.6 36.5 1.0 C4 A:52P1000 3.6 36.2 1.0 CG2 A:THR106 3.8 33.2 1.0 CA A:THR106 3.9 35.0 1.0 CA A:LEU104 3.9 35.6 1.0 C5 A:52P1000 4.1 36.5 1.0 O A:ALA51 4.4 35.4 1.0 O A:GLY85 4.5 33.2 1.0 OG1 A:THR106 4.6 33.6 1.0 CD1 A:LEU75 4.6 30.6 1.0 CG A:LEU86 4.7 34.5 1.0 F27 A:52P1000 4.7 37.3 1.0 CG A:LEU104 4.7 33.9 1.0 CG2 A:ILE84 4.9 29.7 1.0 CD1 A:LEU104 4.9 32.9 1.0 CA A:LEU86 5.0 35.0 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of P38ALPHA Bound to Vx-745


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of P38ALPHA Bound to Vx-745 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:37.3 occ:1.00 F27 A:52P1000 0.0 37.3 1.0 C26 A:52P1000 1.4 36.5 1.0 C28 A:52P1000 2.4 36.2 1.0 C5 A:52P1000 2.4 36.5 1.0 S6 A:52P1000 3.0 37.2 1.0 C7 A:52P1000 3.1 38.1 1.0 N25 A:52P1000 3.2 37.8 1.0 CG1 A:VAL38 3.2 36.7 1.0 CB A:LYS53 3.5 33.4 1.0 CB A:ALA51 3.5 35.0 1.0 N A:LYS53 3.6 35.1 1.0 C2 A:52P1000 3.6 35.9 1.0 C4 A:52P1000 3.6 36.2 1.0 C A:ALA51 3.7 36.1 1.0 C A:VAL52 3.7 36.1 1.0 O A:ALA51 3.8 35.4 1.0 CG2 A:VAL38 3.9 37.0 1.0 CA A:LYS53 3.9 34.8 1.0 N A:VAL52 4.0 36.8 1.0 C8 A:52P1000 4.0 38.1 1.0 O A:VAL52 4.1 36.7 1.0 CB A:VAL38 4.1 37.0 1.0 N24 A:52P1000 4.1 39.0 1.0 C3 A:52P1000 4.1 35.8 1.0 CA A:ALA51 4.2 36.6 1.0 CG A:LYS53 4.2 33.4 1.0 CA A:VAL52 4.2 36.5 1.0 CG2 A:THR106 4.5 33.2 1.0 O A:LEU104 4.6 36.0 1.0 F1 A:52P1000 4.7 36.1 1.0 C9 A:52P1000 4.8 38.4 1.0 C23 A:52P1000 4.8 39.0 1.0 C10 A:52P1000 4.8 39.1 1.0 CA A:VAL38 5.0 36.9 1.0

R.Azevedo, M.Van Zeeland, H.Raaijmakers, B.Kazemier, J.De Vlieg, A.Oubrie. X-Ray Structure of P38 Alpha Bound to Tak-715: Comparison with Three Classic Inhibitors. Acta Crystallogr. D Biol. V. 68 1041 2012CRYSTALLOGR..
ISSN: ESSN 1399-0047
PubMed: 22868770
DOI: 10.1107/S090744491201997X