Chlorine in PDB 6sou: Fragment N13565A in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment N13565A in Complex with Map Kinase P38-Alpha:
2.7.11.24;

The structure of Fragment N13565A in Complex with Map Kinase P38-Alpha, PDB code: 6sou 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)	71.75 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.682, 86.950, 127.035, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 23.3

The binding sites of Chlorine atom in the Fragment N13565A in Complex with Map Kinase P38-Alpha (pdb code 6sou). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Fragment N13565A in Complex with Map Kinase P38-Alpha, PDB code: 6sou:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Fragment N13565A 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 N13565A in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:36.2 occ:1.00 O A:HOH807 2.8 26.8 1.0 O A:HOH646 2.9 24.5 1.0 O A:HOH760 3.0 31.3 1.0 N A:ARG23 3.0 18.2 1.0 N A:GLU22 3.4 18.2 1.0 CB A:ARG23 3.6 21.6 1.0 CB A:PRO6 3.8 28.3 1.0 CB A:PRO21 3.8 19.4 1.0 CA A:ARG23 3.9 20.0 1.0 C A:GLU22 3.9 18.3 1.0 CB A:GLU22 3.9 20.0 1.0 CA A:GLU22 3.9 20.9 1.0 C A:PRO21 4.0 18.3 1.0 CG A:ARG23 4.1 23.3 1.0 CA A:PRO21 4.3 17.4 1.0 O A:THR7 4.4 23.2 1.0 CD A:ARG23 4.5 21.4 1.0 O A:PRO21 4.8 20.0 1.0 CA A:PRO6 4.8 26.8 1.0 CG A:GLU22 4.8 23.5 1.0 CG A:PRO6 4.9 28.7 1.0 OE1 A:GLU22 4.9 21.7 1.0 O A:HOH708 4.9 28.3 1.0 N A:THR7 4.9 24.3 1.0 O A:GLU22 5.0 18.5 1.0

Chlorine binding site 2 out of 4 in the Fragment N13565A 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 N13565A in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:35.3 occ:1.00 N A:ASP101 3.2 24.6 1.0 N A:ASN100 3.2 25.1 1.0 OG1 A:THR91 3.5 22.5 1.0 O A:GLU98 3.6 32.0 1.0 CB A:ALA93 3.6 24.0 1.0 CA A:ASN100 3.8 26.9 1.0 N A:ALA93 3.9 24.6 1.0 CB A:ASN100 3.9 33.0 1.0 CB A:ASP101 3.9 25.3 1.0 C A:ASN100 4.0 25.9 1.0 CG A:PRO92 4.0 27.4 1.0 CA A:ASP101 4.1 25.6 1.0 CD A:PRO92 4.2 22.4 1.0 C A:PHE99 4.2 28.6 1.0 CA A:ALA93 4.2 25.3 1.0 O A:ASP101 4.3 21.4 1.0 CA A:PHE99 4.3 25.7 1.0 OD2 A:ASP101 4.4 32.4 1.0 CG A:ASP101 4.5 32.1 1.0 C A:GLU98 4.7 33.0 1.0 C A:ASP101 4.7 22.9 1.0 N A:PRO92 4.7 22.0 1.0 C A:PRO92 4.7 27.4 1.0 CD1 A:PHE99 4.9 22.6 1.0 CB A:THR91 4.9 22.5 1.0 CG A:ASN100 4.9 41.7 1.0 N A:PHE99 5.0 28.1 1.0

Chlorine binding site 3 out of 4 in the Fragment N13565A 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 3 of Fragment N13565A in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:42.8 occ:0.74 O A:HOH537 2.9 31.7 1.0 O A:HOH581 3.0 31.2 1.0 N A:GLY85 3.3 20.8 1.0 CE A:LYS165 3.5 34.6 1.0 CD2 A:HIS107 3.6 36.9 1.0 CD A:LYS165 3.7 23.9 1.0 CD1 A:ILE84 3.9 30.7 1.0 NZ A:LYS165 4.0 35.3 1.0 CA A:GLY85 4.0 22.5 1.0 O A:VAL83 4.1 18.1 1.0 CA A:ILE84 4.1 20.0 1.0 C A:ILE84 4.1 20.5 1.0 O A:GLY85 4.3 20.1 1.0 CG A:HIS107 4.4 32.7 1.0 C A:GLY85 4.6 21.9 1.0 CB A:HIS107 4.6 28.1 1.0 NE2 A:HIS107 4.6 35.8 1.0 CE A:MET109 4.7 41.0 1.0 O A:HOH761 4.7 37.2 1.0 CG1 A:ILE84 4.7 24.3 1.0 C A:VAL83 4.9 18.2 1.0 O A:HOH612 4.9 18.5 1.0 N A:ILE84 5.0 17.1 1.0

Chlorine binding site 4 out of 4 in the Fragment N13565A 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 4 of Fragment N13565A in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:27.0 occ:0.70 O A:HOH563 2.9 27.0 1.0 N A:ASP324 3.0 17.7 1.0 NH2 A:ARG73 3.5 18.6 1.0 CB A:ASP324 3.6 18.4 1.0 O A:PRO322 3.7 18.7 1.0 CA A:TYR323 3.8 17.1 1.0 C A:TYR323 3.9 20.5 1.0 CA A:ASP324 3.9 18.6 1.0 O A:ASP324 4.4 21.2 1.0 C A:PRO322 4.5 17.6 1.0 O A:HOH775 4.5 35.9 1.0 N A:TYR323 4.5 17.6 1.0 O A:HOH544 4.5 24.6 1.0 O A:HOH791 4.6 21.5 1.0 CD1 A:TYR323 4.6 19.6 1.0 C A:ASP324 4.6 18.3 1.0 CZ A:ARG73 4.7 17.1 1.0 ND1 A:HIS77 4.8 22.3 1.0 CE1 A:HIS77 4.8 22.5 1.0 CB A:TYR323 4.9 16.7 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.