Calcium in PDB 6s9q: Fragment Az-004 Binding at A Primary and Secondary Site in A P53PT387/14-3-3 Complex

The structure of Fragment Az-004 Binding at A Primary and Secondary Site in A P53PT387/14-3-3 Complex, PDB code: 6s9q was solved by S.Leysen, X.Guillory, M.Wolter, S.Genet, B.Somsen, J.Patel, P.Castaldi, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.52 / 1.69
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.105, 111.850, 62.703, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 22.6

The binding sites of Calcium atom in the Fragment Az-004 Binding at A Primary and Secondary Site in A P53PT387/14-3-3 Complex (pdb code 6s9q). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Fragment Az-004 Binding at A Primary and Secondary Site in A P53PT387/14-3-3 Complex, PDB code: 6s9q:

Calcium binding site 1 out of 1 in the Fragment Az-004 Binding at A Primary and Secondary Site in A P53PT387/14-3-3 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Fragment Az-004 Binding at A Primary and Secondary Site in A P53PT387/14-3-3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:33.4 occ:1.00 O A:HOH545 2.8 22.5 1.0 O A:HOH552 2.9 21.0 1.0 HA A:TYR84 3.0 12.7 1.0 HD1 A:TYR84 3.3 9.6 1.0 HD2 A:LYS87 3.3 21.1 1.0 HB2 A:LYS87 3.4 11.0 1.0 HB3 A:GLU83 3.5 9.8 1.0 HB2 A:TYR84 3.7 11.8 1.0 CA A:TYR84 3.8 10.6 1.0 HD3 A:LYS87 3.9 21.1 1.0 CD A:LYS87 4.0 17.6 1.0 O A:GLU83 4.0 8.1 1.0 N A:TYR84 4.0 7.6 1.0 C A:GLU83 4.0 6.6 1.0 HB3 A:LYS87 4.1 11.0 1.0 CB A:LYS87 4.1 9.1 1.0 CD1 A:TYR84 4.1 8.0 1.0 CB A:TYR84 4.2 9.8 1.0 CB A:GLU83 4.3 8.2 1.0 HB2 A:GLU83 4.4 9.8 1.0 H A:TYR84 4.5 9.2 1.0 CG A:LYS87 4.5 12.6 1.0 O A:HOH483 4.5 13.9 1.0 CG A:TYR84 4.6 8.1 1.0 HG3 A:LYS87 4.6 15.1 1.0 CA A:GLU83 4.9 8.6 1.0 H A:LYS87 4.9 11.3 0.5 H A:LYS87 4.9 11.3 0.5

X.Guillory, M.Wolter, S.Leysen, J.F.Neves, A.Kuusk, S.Genet, B.Somsen, J.Morrow, E.Rivers, L.Van Beek, J.Patel, R.Goodnow, H.Schoenherr, N.Fuller, Q.Cao, R.G.Doveston, L.Brunsveld, M.R.Arkin, M.P.Castaldi, H.Boyd, I.Landrieu, H.Chen, C.Ottmann. Fragment-Based Differential Targeting of Ppi Stabilizer Interfaces. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32501690
DOI: 10.1021/ACS.JMEDCHEM.9B01942