Calcium in PDB 6sov: Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

The structure of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha, PDB code: 6sov 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)	63.54 / 1.31
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.893, 102.685, 103.687, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 23.7

The structure of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Calcium atom in the Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha (pdb code 6sov). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha, PDB code: 6sov:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Fragments KCL_615 and KCL_802 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 Fragments KCL_615 and KCL_802 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 16.1 1.0 OD1 A:ASP354 2.4 14.4 1.0 OD2 A:ASP354 2.6 13.3 1.0 CG A:ASP354 2.8 13.6 1.0 C A:GLU356 3.4 17.7 1.0 N A:GLU357 4.3 17.3 1.0 CA A:GLU356 4.3 17.2 1.0 N A:GLU356 4.4 18.3 1.0 CB A:ASP354 4.4 14.0 1.0 CA A:GLU357 4.4 18.1 1.0 O A:HOH676 4.5 23.4 1.0 CB A:GLU356 4.6 17.5 1.0

Calcium binding site 2 out of 4 in the Fragments KCL_615 and KCL_802 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 Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:14.7 occ:1.00 OD2 A:ASP313 2.4 16.0 1.0 O A:HOH569 2.4 22.6 1.0 O A:HOH567 2.4 13.3 1.0 O A:HOH541 2.5 17.0 1.0 OE2 A:GLU359 2.5 22.3 1.0 CG A:ASP313 3.4 16.2 1.0 CD A:GLU359 3.5 26.6 1.0 CB A:ASP313 3.8 14.0 1.0 OE1 A:GLU359 3.9 32.0 1.0 O A:HOH508 4.1 20.6 1.0 O A:HOH674 4.4 31.2 1.0 OD1 A:ASP313 4.5 18.2 1.0 OD2 A:ASP316 4.5 14.5 1.0 O A:HOH533 4.6 15.9 1.0 CB A:ASP316 4.8 13.6 1.0 O A:HOH671 4.8 25.1 1.0 CG A:GLU359 4.8 25.1 1.0

Calcium binding site 3 out of 4 in the Fragments KCL_615 and KCL_802 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 Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:29.2 occ:0.84 O A:HOH583 2.4 29.3 1.0 O A:HOH508 2.5 20.6 1.0 OD1 A:ASP315 2.7 34.7 1.0 CG A:ASP315 3.6 31.4 1.0 O A:HOH674 3.7 31.2 1.0 CB A:ASP315 3.8 25.6 1.0 OD1 A:ASP313 4.5 18.2 1.0 CB A:GLU359 4.5 24.9 1.0 OD2 A:ASP315 4.8 32.8 1.0 OD2 A:ASP313 4.8 16.0 1.0 C A:GLU359 4.9 34.6 1.0

Calcium binding site 4 out of 4 in the Fragments KCL_615 and KCL_802 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 4 of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:37.4 occ:0.45 O A:HOH667 2.5 32.3 1.0 O A:HOH640 2.6 26.9 0.5 O A:HOH592 4.3 27.9 1.0 OE2 A:GLU163 4.6 23.4 1.0 OE2 A:GLU356 4.7 24.2 1.0 O A:HOH676 5.0 23.4 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.