Calcium in PDB 6wm1: Crystal Structure of the GRB2 SH2 Domain in Complex with A Tripeptide: Ac-Py-AC6C-N-Phenylpropyl

The structure of Crystal Structure of the GRB2 SH2 Domain in Complex with A Tripeptide: Ac-Py-AC6C-N-Phenylpropyl, PDB code: 6wm1 was solved by S.F.Martin, J.H.Clements, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.76 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.010, 62.977, 90.889, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 24.5

The structure of Crystal Structure of the GRB2 SH2 Domain in Complex with A Tripeptide: Ac-Py-AC6C-N-Phenylpropyl also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Crystal Structure of the GRB2 SH2 Domain in Complex with A Tripeptide: Ac-Py-AC6C-N-Phenylpropyl (pdb code 6wm1). 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 Crystal Structure of the GRB2 SH2 Domain in Complex with A Tripeptide: Ac-Py-AC6C-N-Phenylpropyl, PDB code: 6wm1:

Calcium binding site 1 out of 1 in the Crystal Structure of the GRB2 SH2 Domain in Complex with A Tripeptide: Ac-Py-AC6C-N-Phenylpropyl


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the GRB2 SH2 Domain in Complex with A Tripeptide: Ac-Py-AC6C-N-Phenylpropyl within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:23.3 occ:1.00 OE2 C:GLU152 1.4 30.6 1.0 NE2 C:HIS79 2.0 30.2 1.0 CD C:GLU152 2.5 29.7 1.0 CD2 C:HIS79 2.9 27.7 1.0 OE1 C:GLU152 2.9 35.0 1.0 CE1 C:HIS79 3.1 31.5 1.0 CG C:GLU152 3.9 32.9 1.0 CG C:HIS79 4.1 24.4 1.0 ND1 C:HIS79 4.1 28.0 1.0 NH2 C:ARG149 4.4 45.8 1.0 CB C:ARG78 4.8 29.6 1.0 O C:HOH343 5.0 38.6 1.0

D.L.Cramer, B.Cheng, J.Tian, J.H.Clements, R.M.Wypych, S.F.Martin. Some Thermodynamic Effects of Varying Nonpolar Surfaces in Protein-Ligand Interactions. Eur.J.Med.Chem. V. 208 12771 2020.
ISSN: ISSN 0223-5234
PubMed: 32916312
DOI: 10.1016/J.EJMECH.2020.112771