Calcium in PDB 6rwh: Fragment Az-007 Binding at A Primary and Secondary Binding Site of the the P53PT387/14-3-3 Sigma Complex

The structure of Fragment Az-007 Binding at A Primary and Secondary Binding Site of the the P53PT387/14-3-3 Sigma Complex, PDB code: 6rwh 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)	21.71 / 1.68
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.642, 112.176, 63.089, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.7

The structure of Fragment Az-007 Binding at A Primary and Secondary Binding Site of the the P53PT387/14-3-3 Sigma Complex also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Calcium atom in the Fragment Az-007 Binding at A Primary and Secondary Binding Site of the the P53PT387/14-3-3 Sigma Complex (pdb code 6rwh). 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-007 Binding at A Primary and Secondary Binding Site of the the P53PT387/14-3-3 Sigma Complex, PDB code: 6rwh:

Calcium binding site 1 out of 1 in the Fragment Az-007 Binding at A Primary and Secondary Binding Site of the the P53PT387/14-3-3 Sigma 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-007 Binding at A Primary and Secondary Binding Site of the the P53PT387/14-3-3 Sigma Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:30.0 occ:1.00 O A:HOH552 2.7 21.8 1.0 O A:HOH557 2.8 26.2 1.0 CD A:LYS87 3.8 25.4 1.0 CB A:LYS87 4.0 16.9 1.0 CA A:TYR84 4.0 12.5 1.0 O A:GLU83 4.0 13.4 1.0 CD1 A:TYR84 4.1 11.4 1.0 C A:GLU83 4.2 12.3 1.0 N A:TYR84 4.3 12.6 1.0 CG A:LYS87 4.3 20.0 1.0 CB A:TYR84 4.4 12.2 1.0 O A:HOH441 4.5 20.6 1.0 CB A:GLU83 4.5 13.1 1.0 CG A:TYR84 4.7 11.9 1.0 NZ A:LYS87 4.9 34.2 1.0 CE A:LYS87 5.0 31.4 1.0

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