Calcium in PDB 6sp9: Fragment KCL802 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment KCL802 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

The structure of Fragment KCL802 in Complex with Map Kinase P38-Alpha, PDB code: 6sp9 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)	72.64 / 1.22
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.937, 102.308, 103.156, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 23.5

The structure of Fragment KCL802 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 Fragment KCL802 in Complex with Map Kinase P38-Alpha (pdb code 6sp9). 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 KCL802 in Complex with Map Kinase P38-Alpha, PDB code: 6sp9:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Fragment KCL802 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 KCL802 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:12.7 occ:1.00 O A:GLU356 2.4 14.9 1.0 OD1 A:ASP354 2.4 13.6 1.0 OD2 A:ASP354 2.5 12.4 1.0 CG A:ASP354 2.8 12.7 1.0 C A:GLU356 3.5 15.4 1.0 N A:GLU357 4.3 18.4 1.0 CB A:ASP354 4.3 11.9 1.0 N A:GLU356 4.4 14.8 1.0 CA A:GLU356 4.4 16.8 1.0 CA A:GLU357 4.4 18.9 1.0 O A:HOH718 4.6 21.6 1.0 CB A:GLU356 4.6 15.9 1.0

Calcium binding site 2 out of 3 in the Fragment KCL802 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 KCL802 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:13.5 occ:1.00 OD2 A:ASP313 2.3 14.6 1.0 O A:HOH577 2.4 13.9 1.0 O A:HOH646 2.5 21.0 1.0 OE2 A:GLU359 2.5 20.4 1.0 O A:HOH576 2.5 15.3 1.0 CG A:ASP313 3.4 15.1 1.0 CD A:GLU359 3.6 23.4 1.0 CB A:ASP313 3.8 13.2 1.0 OE1 A:GLU359 3.9 32.0 1.0 O A:HOH508 4.0 19.1 1.0 O A:HOH711 4.4 29.6 1.0 OD2 A:ASP316 4.5 13.4 1.0 OD1 A:ASP313 4.5 15.9 1.0 O A:HOH546 4.6 14.6 1.0 CB A:ASP316 4.8 12.5 1.0 O A:HOH704 4.8 21.8 1.0 CG A:GLU359 4.8 21.6 1.0

Calcium binding site 3 out of 3 in the Fragment KCL802 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 KCL802 in Complex with Map Kinase P38-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:35.4 occ:1.00 O A:HOH536 2.4 31.2 1.0 O A:HOH508 2.5 19.1 1.0 O A:HOH714 2.5 39.8 1.0 OD1 A:ASP315 2.6 34.3 1.0 CG A:ASP315 3.5 30.6 1.0 O A:HOH711 3.6 29.6 1.0 CB A:ASP315 3.7 23.4 1.0 O A:HOH509 3.9 42.5 1.0 OD1 A:ASP313 4.4 15.9 1.0 CB A:GLU359 4.5 25.7 1.0 OD2 A:ASP315 4.7 31.0 1.0 OD2 A:ASP313 4.8 14.6 1.0 C A:GLU359 4.9 35.5 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.