Chlorine in PDB 3kfj: Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic

The structure of Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic, PDB code: 3kfj was solved by J.H.Clements, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.02
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	41.873, 41.873, 108.811, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 23

The structure of Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic (pdb code 3kfj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic, PDB code: 3kfj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl164 b:22.7 occ:1.00 OE1 A:GLU152 3.0 30.8 1.0 O A:HOH200 3.1 16.5 1.0 N A:ARG78 3.2 12.3 1.0 CG A:GLU152 3.5 27.4 1.0 CB A:GLU152 3.5 22.5 1.0 CD A:GLU152 3.6 30.9 1.0 CB A:ARG78 3.6 14.1 1.0 CG A:ARG78 3.8 13.6 1.0 OE1 A:GLN77 3.8 10.3 1.0 CD A:ARG78 3.9 12.5 1.0 CA A:GLN77 4.0 12.6 1.0 CA A:ARG78 4.0 13.6 1.0 C A:GLN77 4.0 13.1 1.0 CD A:GLN77 4.2 12.0 1.0 O A:LYS76 4.5 16.3 1.0 NE2 A:GLN77 4.5 10.6 1.0 CB A:GLN77 4.6 11.5 1.0 CD2 A:HIS79 4.7 18.6 1.0 N A:HIS79 4.8 13.9 1.0 OE2 A:GLU152 4.8 30.2 1.0 CA A:GLU152 4.8 20.2 1.0 N A:GLU152 4.9 17.1 1.0 O A:HOH4 5.0 14.5 1.0 C A:ARG78 5.0 13.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the GRB2 SH2 Domain in Complex with A Flexible Ac-Py-E-N-NH2 Tripeptide Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:39.6 occ:1.00 N A:ARG112 3.1 11.7 1.0 CA A:LEU111 3.8 10.0 1.0 CB A:ARG112 3.8 15.3 1.0 O A:ARG112 3.8 14.8 1.0 C A:LEU111 3.9 11.7 1.0 CA A:ARG112 3.9 13.9 1.0 CG A:ARG112 3.9 18.1 1.0 CD2 A:LEU111 4.1 10.8 1.0 OD2 A:ASP94 4.2 20.7 1.0 CB A:LEU111 4.3 10.0 1.0 C A:ARG112 4.3 13.3 1.0 O A:VAL110 4.7 10.4 1.0 CG A:LEU111 4.9 10.5 1.0 N A:LEU111 5.0 8.6 1.0

J.E.Delorbe, J.H.Clements, M.G.Teresk, A.P.Benfield, H.R.Plake, L.E.Millspaugh, S.F.Martin. Thermodynamic and Structural Effects of Conformational Constraints in Protein-Ligand Interactions. Entropic Paradoxy Associated with Ligand Preorganization. J.Am.Chem.Soc. V. 131 16758 2009.
ISSN: ISSN 0002-7863
PubMed: 19886660
DOI: 10.1021/JA904698Q