Chlorine in PDB 6spl: Fragment KCL615 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment KCL615 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

The structure of Fragment KCL615 in Complex with Map Kinase P38-Alpha, PDB code: 6spl was solved by C.E.Nichols, G.F.De Nicola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.85 / 1.38
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.701, 102.961, 103.090, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 22.5

The structure of Fragment KCL615 in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Calcium	(Ca)	3 atoms

The binding sites of Chlorine atom in the Fragment KCL615 in Complex with Map Kinase P38-Alpha (pdb code 6spl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment KCL615 in Complex with Map Kinase P38-Alpha, PDB code: 6spl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragment KCL615 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment KCL615 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:38.7 occ:0.71 N A:ASP324 3.1 18.6 1.0 NH2 A:ARG73 3.5 25.9 1.0 CB A:ASP324 3.6 21.6 1.0 CD1 A:TYR323 3.7 18.6 1.0 CA A:TYR323 3.9 16.7 1.0 CA A:ASP324 4.0 20.6 1.0 O A:PRO322 4.0 17.8 1.0 C A:TYR323 4.0 17.8 1.0 CE1 A:TYR323 4.2 18.9 1.0 ND1 A:HIS77 4.3 20.1 1.0 CE1 A:HIS77 4.4 21.7 1.0 O A:ASP324 4.4 21.7 1.0 CG A:TYR323 4.6 16.6 1.0 CZ A:ARG73 4.7 23.0 1.0 C A:ASP324 4.7 17.2 1.0 O A:HOH590 4.7 20.6 1.0 C A:PRO322 4.8 18.5 1.0 N A:TYR323 4.8 18.2 1.0 CB A:TYR323 4.8 17.1 1.0 O A:HOH605 4.9 34.6 1.0

Chlorine binding site 2 out of 2 in the Fragment KCL615 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment KCL615 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:26.3 occ:0.58 O A:ASP324 3.0 21.7 1.0 N A:PHE327 3.2 15.9 1.0 OG A:SER326 3.2 26.2 1.0 NH1 A:ARG73 3.3 21.8 1.0 CD1 A:PHE327 3.3 16.4 1.0 N A:SER326 3.5 20.2 1.0 OD1 A:ASP324 3.5 27.4 1.0 CB A:PHE327 3.6 17.1 1.0 CG A:ASP324 3.7 28.0 1.0 C A:ASP324 3.7 17.2 1.0 CG A:PHE327 4.0 14.1 1.0 OD2 A:ASP324 4.0 35.4 1.0 CA A:PHE327 4.0 16.1 1.0 C A:GLN325 4.1 19.4 1.0 NH2 A:ARG73 4.1 25.9 1.0 C A:SER326 4.1 20.3 1.0 CA A:SER326 4.1 21.4 1.0 CZ A:ARG73 4.1 23.0 1.0 CB A:SER326 4.2 21.7 1.0 CA A:GLN325 4.2 20.3 1.0 CB A:ASP324 4.3 21.6 1.0 N A:GLN325 4.3 15.2 1.0 CE1 A:PHE327 4.4 16.8 1.0 CA A:ASP324 4.6 20.6 1.0 O A:GLN325 4.9 18.8 1.0 OH A:TYR69 4.9 18.2 1.0

G.F.De Nicola, C.E.Nichols. Targeting the P38 / TAB1 Interface By Single Fragment in-Crystal Screening and Structure-Based Drug Design. To Be Published.