Calcium in PDB 6y85: Fragment KCL_1410 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment KCL_1410 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

The structure of Fragment KCL_1410 in Complex with Map Kinase P38-Alpha, PDB code: 6y85 was solved by G.F.De Nicola, C.E.Nichols, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.39 / 1.58
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.786, 101.952, 103.960, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.3

The structure of Fragment KCL_1410 in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Calcium atom in the Fragment KCL_1410 in Complex with Map Kinase P38-Alpha (pdb code 6y85). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Fragment KCL_1410 in Complex with Map Kinase P38-Alpha, PDB code: 6y85:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Fragment KCL_1410 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 KCL_1410 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:17.4 occ:1.00 O A:GLU356 2.3 20.1 1.0 OD1 A:ASP354 2.5 18.9 1.0 OD2 A:ASP354 2.6 18.3 1.0 CG A:ASP354 2.9 18.5 1.0 C A:GLU356 3.4 21.5 1.0 N A:GLU357 4.3 21.9 1.0 CA A:GLU356 4.3 24.8 1.0 O A:HOH530 4.3 21.1 1.0 N A:GLU356 4.3 20.1 1.0 CA A:GLU357 4.3 21.6 1.0 CB A:ASP354 4.4 13.9 1.0 CB A:GLU356 4.6 22.5 1.0 O A:HOH711 4.6 26.1 1.0

Calcium binding site 2 out of 4 in the Fragment KCL_1410 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 KCL_1410 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:18.9 occ:1.00 OD2 A:ASP313 2.4 20.0 1.0 OE2 A:GLU359 2.4 27.1 1.0 O A:HOH576 2.4 18.1 1.0 O A:HOH592 2.5 25.5 1.0 CG A:ASP313 3.4 18.0 1.0 CD A:GLU359 3.4 32.5 1.0 OE1 A:GLU359 3.7 39.8 1.0 CB A:ASP313 3.8 17.2 1.0 O A:HOH508 4.0 22.9 1.0 O A:HOH708 4.3 35.8 1.0 OD2 A:ASP316 4.5 18.8 1.0 OD1 A:ASP313 4.5 24.3 1.0 O A:HOH525 4.6 20.4 1.0 CG A:GLU359 4.7 31.1 1.0 CB A:ASP316 4.8 17.1 1.0 O A:HOH692 4.8 30.1 1.0 CB A:GLU359 5.0 32.1 1.0

Calcium binding site 3 out of 4 in the Fragment KCL_1410 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 KCL_1410 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:42.2 occ:1.00 O A:HOH586 2.4 35.7 1.0 O A:HOH705 2.4 48.1 1.0 O A:HOH508 2.5 22.9 1.0 OD1 A:ASP315 2.6 40.8 1.0 CG A:ASP315 3.6 34.8 1.0 O A:HOH708 3.7 35.8 1.0 CB A:ASP315 3.9 30.9 1.0 O A:HOH515 4.1 47.3 1.0 OD1 A:ASP313 4.4 24.3 1.0 CB A:GLU359 4.5 32.1 1.0 OD2 A:ASP313 4.7 20.0 1.0 OD2 A:ASP315 4.8 40.2 1.0 OE2 A:GLU359 4.9 27.1 1.0

Calcium binding site 4 out of 4 in the Fragment KCL_1410 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 Fragment KCL_1410 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca406 b:39.4 occ:0.30 O A:HOH695 2.5 43.2 1.0 O A:HOH651 2.8 36.5 0.5 O A:HOH568 4.4 37.7 1.0 OE2 A:GLU163 4.5 29.7 1.0 OE2 A:GLU356 4.7 30.8 1.0 OE1 A:GLU163 5.0 28.0 1.0 O A:HOH711 5.0 26.1 1.0

G.F.De Nicola, C.E.Nichols. Fragment KCL_1410 in Complex with Map Kinase P38-Alpha To Be Published.