Calcium in PDB 6y80: Fragment KCL_916 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment KCL_916 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

The structure of Fragment KCL_916 in Complex with Map Kinase P38-Alpha, PDB code: 6y80 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)	63.72 / 1.24
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.940, 102.344, 103.348, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 22.5

The structure of Fragment KCL_916 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_916 in Complex with Map Kinase P38-Alpha (pdb code 6y80). 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_916 in Complex with Map Kinase P38-Alpha, PDB code: 6y80:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Fragment KCL_916 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_916 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:14.2 occ:1.00 O A:GLU356 2.4 17.2 1.0 OD1 A:ASP354 2.5 15.4 1.0 OD2 A:ASP354 2.6 15.0 1.0 CG A:ASP354 2.9 14.3 1.0 C A:GLU356 3.5 16.6 1.0 N A:GLU357 4.3 19.3 1.0 CA A:GLU357 4.4 20.2 1.0 CB A:ASP354 4.4 14.3 1.0 N A:GLU356 4.4 16.3 1.0 CA A:GLU356 4.4 18.6 1.0 O A:HOH733 4.6 22.4 1.0 CB A:GLU356 4.7 18.6 1.0

Calcium binding site 2 out of 4 in the Fragment KCL_916 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_916 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:15.9 occ:1.00 O A:HOH585 2.4 15.9 1.0 OD2 A:ASP313 2.4 17.6 1.0 O A:HOH590 2.5 17.5 1.0 O A:HOH612 2.5 22.3 1.0 OE2 A:GLU359 2.5 23.1 1.0 CG A:ASP313 3.4 18.9 1.0 CD A:GLU359 3.5 27.1 1.0 CB A:ASP313 3.8 16.8 1.0 OE1 A:GLU359 3.9 31.6 1.0 O A:HOH729 4.5 32.0 1.0 OD2 A:ASP316 4.5 16.4 1.0 OD1 A:ASP313 4.5 19.4 1.0 O A:HOH545 4.6 16.6 1.0 CB A:ASP316 4.8 15.8 1.0 CG A:GLU359 4.9 26.1 1.0 O A:HOH698 4.9 26.6 1.0

Calcium binding site 3 out of 4 in the Fragment KCL_916 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_916 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:33.7 occ:1.00 O A:HOH742 2.4 44.7 1.0 O A:HOH598 2.5 33.3 1.0 O A:HOH732 2.6 42.4 1.0 OD1 A:ASP315 2.9 43.7 1.0 O A:HOH729 3.7 32.0 1.0 CG A:ASP315 3.7 32.6 1.0 CB A:ASP315 3.8 26.8 1.0 O A:HOH655 3.9 41.8 1.0 CB A:GLU359 4.4 28.6 1.0 OD1 A:ASP313 4.5 19.4 1.0 OD2 A:ASP313 4.8 17.6 1.0 OD2 A:ASP315 4.9 39.0 1.0

Calcium binding site 4 out of 4 in the Fragment KCL_916 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_916 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca406 b:30.6 occ:0.30 O A:HOH731 2.5 38.2 1.0 O A:HOH629 2.8 32.5 0.5 O A:HOH550 4.4 31.5 1.0 OE2 A:GLU163 4.6 27.5 1.0 OE2 A:GLU356 4.6 27.4 1.0 O A:HOH733 5.0 22.4 1.0

G.F.De Nicola, C.E.Nichols. Fragment KCL_916 in Complex with Map Kinase P38-Alpha To Be Published.