Chlorine in PDB 5u1q: GRB7-SH2 with Bicyclic Peptide Inhibitor

The structure of GRB7-SH2 with Bicyclic Peptide Inhibitor, PDB code: 5u1q was solved by G.M.Watson, M.C.J.Wilce, J.A.Wilce, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.67 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.180, 47.090, 94.610, 90.00, 97.49, 90.00
R / Rfree (%)	18.7 / 24.4

The binding sites of Chlorine atom in the GRB7-SH2 with Bicyclic Peptide Inhibitor (pdb code 5u1q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the GRB7-SH2 with Bicyclic Peptide Inhibitor, PDB code: 5u1q:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the GRB7-SH2 with Bicyclic Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of GRB7-SH2 with Bicyclic Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:68.8 occ:1.00 O A:HOH705 3.1 29.1 1.0 NH2 A:ARG458 3.1 30.5 1.0 NH1 A:ARG458 3.1 32.2 1.0 NE A:ARG438 3.5 50.7 1.0 CZ A:ARG458 3.6 32.5 1.0 CE1 L:TYR5 3.7 27.4 1.0 CB A:ARG438 3.8 31.9 1.0 NH2 A:ARG438 4.0 46.8 1.0 OH L:TYR5 4.1 45.7 1.0 CZ A:ARG438 4.2 56.4 1.0 CG2 A:VAL468 4.3 22.4 1.0 CZ L:TYR5 4.3 39.7 1.0 CD A:ARG438 4.4 40.3 1.0 CG A:ARG438 4.4 30.1 1.0 CG1 A:VAL468 4.6 17.4 1.0 CD1 L:TYR5 4.6 38.0 1.0 CA A:ARG438 4.7 31.5 1.0 CB A:VAL468 4.9 22.5 1.0 NE A:ARG458 4.9 29.3 1.0 N A:ARG438 5.0 29.6 1.0

Chlorine binding site 2 out of 4 in the GRB7-SH2 with Bicyclic Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of GRB7-SH2 with Bicyclic Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:61.9 occ:1.00 O B:HOH727 3.7 47.2 1.0 CD B:ARG438 3.9 33.2 1.0 CB B:ARG438 4.3 37.0 1.0 NE B:ARG438 4.5 41.8 1.0 CG B:ARG438 4.6 45.5 1.0

Chlorine binding site 3 out of 4 in the GRB7-SH2 with Bicyclic Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of GRB7-SH2 with Bicyclic Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl601 b:43.9 occ:1.00 O P:HOH104 3.0 42.3 1.0 NE D:ARG438 3.1 60.4 1.0 NH2 D:ARG438 3.1 61.0 1.0 NH2 D:ARG458 3.3 31.4 1.0 NH1 D:ARG458 3.3 30.3 1.0 NH1 D:ARG462 3.4 58.6 1.0 CZ D:ARG438 3.5 60.3 1.0 CZ D:ARG458 3.7 34.5 1.0 CE1 P:TYR5 3.8 34.0 1.0 CB D:ARG438 3.9 44.4 1.0 CD D:ARG462 4.0 56.2 1.0 OH P:TYR5 4.0 36.4 1.0 CD D:ARG438 4.2 48.1 1.0 CZ P:TYR5 4.3 30.9 1.0 CG D:ARG438 4.4 48.6 1.0 CZ D:ARG462 4.5 66.3 1.0 CG2 D:VAL468 4.5 36.6 1.0 NE D:ARG462 4.7 63.7 1.0 CD1 P:TYR5 4.8 31.9 1.0 NH1 D:ARG438 4.8 55.6 1.0 CA D:ARG438 4.8 41.8 1.0 CG1 D:VAL468 4.9 23.6 1.0 CG D:ARG462 5.0 53.3 1.0

Chlorine binding site 4 out of 4 in the GRB7-SH2 with Bicyclic Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of GRB7-SH2 with Bicyclic Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ M:Cl101 b:53.2 occ:1.00 N M:GLY4 3.7 34.2 1.0 CA M:GLU3 4.3 35.7 1.0 O M:TYR5 4.4 40.1 1.0 CA M:GLY4 4.5 36.3 1.0 C M:GLU3 4.5 30.9 1.0 O M:HOH205 4.7 40.5 1.0 O M:PHE2 4.8 28.6 1.0 N M:TYR5 4.9 27.6 1.0 CG M:GLU3 4.9 34.0 1.0

G.M.Watson, K.Kulkarni, J.Sang, X.Ma, M.J.Gunzburg, P.Perlmutter, M.C.J.Wilce, J.A.Wilce. Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of GRB7 Cancer Target. J. Med. Chem. V. 60 9349 2017.
ISSN: ISSN 1520-4804
PubMed: 29083893
DOI: 10.1021/ACS.JMEDCHEM.7B01320