Calcium 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
Chlorine	(Cl)	2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 3 binding sites of Calcium where determined in the Fragment KCL615 in Complex with Map Kinase P38-Alpha, PDB code: 6spl:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Fragment KCL615 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca402 b:13.7 occ:1.00 O A:GLU356 2.4 15.6 1.0 OD1 A:ASP354 2.4 14.4 1.0 OD2 A:ASP354 2.5 14.3 1.0 CG A:ASP354 2.8 16.5 1.0 C A:GLU356 3.4 16.1 1.0 N A:GLU357 4.3 17.2 1.0 CB A:ASP354 4.3 14.0 1.0 N A:GLU356 4.3 16.6 1.0 CA A:GLU356 4.3 19.2 1.0 CA A:GLU357 4.4 18.2 1.0 O A:HOH737 4.6 31.7 1.0 CB A:GLU356 4.7 18.5 1.0

Calcium binding site 2 out of 3 in the Fragment KCL615 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca403 b:15.8 occ:1.00 OD2 A:ASP313 2.4 17.0 1.0 O A:HOH626 2.4 22.3 1.0 O A:HOH609 2.4 14.7 1.0 OE2 A:GLU359 2.5 24.6 1.0 O A:HOH557 2.5 17.6 1.0 CG A:ASP313 3.4 17.9 1.0 CD A:GLU359 3.5 29.9 1.0 OE1 A:GLU359 3.8 36.1 1.0 CB A:ASP313 3.8 15.4 1.0 O A:HOH503 4.0 20.6 1.0 O A:HOH724 4.3 38.1 1.0 O A:HOH535 4.5 16.0 1.0 OD1 A:ASP313 4.5 18.8 1.0 OD2 A:ASP316 4.6 14.8 1.0 CB A:ASP316 4.7 15.2 1.0 CG A:GLU359 4.8 25.3 1.0 O A:HOH720 4.8 28.4 1.0

Calcium binding site 3 out of 3 in the Fragment KCL615 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Fragment KCL615 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:32.7 occ:0.76 O A:HOH537 2.4 34.0 1.0 O A:HOH742 2.4 42.8 1.0 O A:HOH503 2.6 20.6 1.0 OD1 A:ASP315 2.6 42.5 1.0 CG A:ASP315 3.6 32.9 1.0 O A:HOH724 3.7 38.1 1.0 CB A:ASP315 3.8 30.5 1.0 O A:HOH725 3.8 39.8 1.0 OD1 A:ASP313 4.4 18.8 1.0 CB A:GLU359 4.6 27.7 1.0 OD2 A:ASP315 4.7 38.0 1.0 OD2 A:ASP313 4.8 17.0 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.