Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of P38ALPHA Bound to Vx-745, PDB code: 3zsi:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1000 b:42.1 occ:1.00 CL14 A:52P1000 0.0 42.1 1.0 C13 A:52P1000 1.7 40.9 1.0 C15 A:52P1000 2.7 40.7 1.0 C12 A:52P1000 2.7 40.4 1.0 C11 A:52P1000 3.0 40.0 1.0 C20 A:52P1000 3.4 40.0 1.0 O21 A:52P1000 3.4 41.1 1.0 CD1 A:LEU108 3.7 41.5 1.0 CG1 A:VAL30 3.8 38.0 1.0 C10 A:52P1000 3.8 39.1 1.0 CG A:LEU108 3.9 40.5 1.0 C16 A:52P1000 4.0 40.6 1.0 C18 A:52P1000 4.0 40.3 1.0 CG2 A:VAL30 4.1 38.2 1.0 O A:HOH2060 4.2 16.9 1.0 N22 A:52P1000 4.3 39.4 1.0 C9 A:52P1000 4.3 38.4 1.0 CB A:VAL30 4.5 38.2 1.0 C17 A:52P1000 4.5 40.4 1.0 CA A:GLY110 4.5 43.3 1.0 N A:GLY110 4.6 40.9 1.0 CD2 A:LEU108 4.7 41.9 1.0 N24 A:52P1000 4.7 39.0 1.0 CB A:ALA51 4.8 35.0 1.0 C A:GLY110 4.8 43.7 1.0 C23 A:52P1000 4.9 39.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1000 b:40.7 occ:1.00 CL19 A:52P1000 0.0 40.7 1.0 C18 A:52P1000 1.7 40.3 1.0 C17 A:52P1000 2.7 40.4 1.0 C12 A:52P1000 2.7 40.4 1.0 C11 A:52P1000 3.0 40.0 1.0 C10 A:52P1000 3.4 39.1 1.0 CD1 A:LEU167 3.4 47.7 1.0 C9 A:52P1000 3.5 38.4 1.0 O A:HOH2062 3.5 20.0 1.0 CB A:ASP112 3.6 41.8 1.0 O A:ALA111 3.8 41.3 1.0 C20 A:52P1000 3.9 40.0 1.0 CB A:ALA157 3.9 32.9 1.0 C16 A:52P1000 4.0 40.6 1.0 C13 A:52P1000 4.0 40.9 1.0 CA A:ALA157 4.0 33.1 1.0 CA A:ASP112 4.0 42.4 1.0 C A:ALA111 4.1 42.2 1.0 N A:ASP112 4.1 43.0 1.0 O21 A:52P1000 4.2 41.1 1.0 N24 A:52P1000 4.4 39.0 1.0 C15 A:52P1000 4.5 40.7 1.0 C8 A:52P1000 4.5 38.1 1.0 N A:ALA157 4.6 31.5 1.0 O A:SER154 4.6 31.3 1.0 CG A:ASP112 4.7 43.5 1.0 N22 A:52P1000 4.7 39.4 1.0 OD2 A:ASP112 4.8 44.2 1.0 CG A:LEU167 4.8 47.1 1.0 O A:LEU156 4.9 32.1 1.0 C23 A:52P1000 5.0 39.0 1.0 C A:LEU156 5.0 31.1 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