Calcium in PDB 6s40: Fragment Az-001 Binding at the P53PT387/14-3-3 Sigma Interface and Additional Sites

The structure of Fragment Az-001 Binding at the P53PT387/14-3-3 Sigma Interface and Additional Sites, PDB code: 6s40 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)	41.04 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.090, 112.115, 62.604, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.7

The structure of Fragment Az-001 Binding at the P53PT387/14-3-3 Sigma Interface and Additional Sites also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Chlorine	(Cl)	6 atoms

The binding sites of Calcium atom in the Fragment Az-001 Binding at the P53PT387/14-3-3 Sigma Interface and Additional Sites (pdb code 6s40). 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-001 Binding at the P53PT387/14-3-3 Sigma Interface and Additional Sites, PDB code: 6s40:

Calcium binding site 1 out of 1 in the Fragment Az-001 Binding at the P53PT387/14-3-3 Sigma Interface and Additional Sites


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Fragment Az-001 Binding at the P53PT387/14-3-3 Sigma Interface and Additional Sites within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca311 b:46.6 occ:1.00 O A:HOH582 2.7 16.7 1.0 O A:HOH600 2.7 22.5 1.0 OE1 A:GLU133 2.8 16.1 1.0 NH1 A:ARG60 3.3 21.8 1.0 CG A:ARG60 3.4 18.4 1.0 CD A:ARG60 3.5 19.5 1.0 CD A:GLU133 3.5 15.8 1.0 CB A:ARG56 3.8 12.7 1.0 OE2 A:GLU133 4.0 15.1 1.0 O A:HOH459 4.0 11.7 1.0 NE A:ARG56 4.0 15.9 1.0 O A:ARG56 4.0 12.3 1.0 CB A:GLU133 4.2 15.5 1.0 CG A:ARG56 4.2 14.2 1.0 CZ A:ARG60 4.2 22.5 1.0 CA A:ARG56 4.3 12.0 1.0 NE A:ARG60 4.3 20.9 1.0 CE P:MET384 4.3 35.0 1.0 CG A:GLU133 4.4 15.5 1.0 C A:ARG56 4.4 11.4 1.0 CE3 A:TRP59 4.4 14.5 1.0 O A:HOH526 4.7 26.5 1.0 CD A:ARG56 4.7 15.8 1.0 NH2 A:ARG56 4.7 17.2 1.0 CZ3 A:TRP59 4.8 14.5 1.0 CZ A:ARG56 4.8 17.6 1.0 O A:HOH436 4.9 23.5 1.0 CB A:ARG60 4.9 16.3 1.0 SD P:MET384 4.9 33.6 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