Chlorine in PDB 3n84: Crystal Structure of the GRB2 SH2 Domain in Complex with A 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp

The structure of Crystal Structure of the GRB2 SH2 Domain in Complex with A 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp, PDB code: 3n84 was solved by J.H.Clements, S.F.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.223, 141.320, 62.452, 90.00, 89.99, 90.00
R / Rfree (%)	18 / 22.3

The structure of Crystal Structure of the GRB2 SH2 Domain in Complex with A 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp 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 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp (pdb code 3n84). 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 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp, PDB code: 3n84:
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 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp


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 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9 b:20.8 occ:1.00 O A:HOH326 3.0 28.6 1.0 N A:VAL122 3.2 11.7 1.0 N A:VAL123 3.2 12.3 1.0 NH2 A:ARG142 3.4 24.2 1.0 O A:HOH168 3.5 17.3 1.0 CB A:TRP121 3.7 11.6 1.0 CG2 A:VAL123 3.7 12.2 1.0 CB A:VAL122 3.8 13.9 1.0 CA A:VAL122 3.8 12.8 1.0 CB A:VAL123 3.9 12.8 1.0 NE A:ARG142 4.0 26.2 1.0 C A:VAL122 4.0 13.0 1.0 CZ A:ARG142 4.2 27.0 1.0 CA A:VAL123 4.2 13.2 1.0 O A:HOH172 4.3 13.1 1.0 C A:TRP121 4.3 13.6 1.0 CA A:TRP121 4.5 12.0 1.0 CG A:TRP121 4.6 13.2 1.0 CG2 A:VAL122 4.7 15.8 1.0 CD1 A:TRP121 4.9 12.3 1.0 CG1 A:VAL122 4.9 16.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the GRB2 SH2 Domain in Complex with A 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp


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 23-Membered Macrocyclic Ligand Having the Sequence Pyvnvp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl10 b:94.1 occ:1.00 O A:SER139 3.0 13.5 1.0 CG2 A:THR138 3.9 19.6 1.0 O A:SER141 3.9 14.0 1.0 C A:SER139 4.1 12.1 1.0 O A:HOH326 4.1 28.6 1.0 CG A:ARG142 4.3 23.0 1.0 C A:SER141 4.4 12.5 1.0 N A:SER139 4.4 13.0 1.0 CB A:SER139 4.4 14.0 1.0 CA A:SER139 4.5 13.1 1.0 CA A:ARG142 4.7 15.6 1.0 N A:ARG142 4.8 13.6 1.0 O A:HOH330 4.9 40.9 1.0

J.E.Delorbe, J.H.Clements, B.B.Whiddon, S.F.Martin. Thermodynamic and Structural Effects of Macrocyclization As A Constraining Method in Protein-Ligand Interactions. Acs Med.Chem.Lett. V. 1 448 2010.
ISSN: ISSN 1948-5875
PubMed: 21116482
DOI: 10.1021/ML100142Y