Chlorine in PDB 7e5e: Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20

The structure of Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20, PDB code: 7e5e was solved by Q.Hu, S.Dai, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.54 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	58.105, 81.771, 76.912, 81.27, 83.84, 90.7
R / Rfree (%)	21.8 / 25.8

The binding sites of Chlorine atom in the Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20 (pdb code 7e5e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20, PDB code: 7e5e:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20


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 Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:12.3 occ:1.00 N A:ALA249 3.2 4.6 1.0 O A:HOH579 3.2 5.8 1.0 O A:HOH567 3.3 13.9 1.0 O A:HOH561 3.3 3.5 1.0 O A:HOH548 3.3 6.6 1.0 CB A:SER51 3.6 6.5 1.0 CB A:ALA249 3.7 5.0 1.0 CB A:ALA48 3.9 3.7 1.0 CA A:ALA249 4.0 7.0 1.0 CB A:ALA269 4.0 4.1 1.0 CA A:VAL248 4.1 5.2 1.0 C A:VAL248 4.1 3.4 1.0 CA A:SER51 4.2 5.8 1.0 O A:ARG265 4.4 4.4 1.0 CG1 A:VAL248 4.4 8.3 1.0 O A:ALA249 4.5 6.1 1.0 C A:ALA249 4.6 6.3 1.0 O A:VAL247 4.6 5.3 1.0 OG A:SER51 4.7 7.0 1.0 N A:ALA48 4.7 8.1 1.0 CA A:ALA48 4.8 7.9 1.0 N A:SER51 4.8 5.7 1.0 O A:ALA48 4.9 8.9 1.0 CB A:VAL248 4.9 11.4 1.0 O A:GLY49 4.9 2.7 1.0 O A:HOH519 4.9 5.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20


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 Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:14.5 occ:1.00 O B:HOH565 3.1 15.1 1.0 O B:HOH524 3.1 9.8 1.0 N B:ALA249 3.3 6.0 1.0 O B:HOH526 3.4 18.4 1.0 O B:HOH539 3.4 14.0 1.0 CB B:SER51 3.7 7.1 1.0 CB B:ALA249 3.7 6.7 1.0 CB B:ALA269 3.9 5.3 1.0 CB B:ALA48 3.9 10.9 1.0 CA B:ALA249 4.0 10.7 1.0 CA B:VAL248 4.2 7.3 1.0 C B:VAL248 4.2 11.4 1.0 CA B:SER51 4.2 8.6 1.0 O B:ARG265 4.3 6.7 1.0 CG1 B:VAL248 4.5 13.4 1.0 O B:ALA249 4.5 6.0 1.0 N B:ALA48 4.6 6.6 1.0 O B:VAL247 4.7 8.0 1.0 C B:ALA249 4.7 9.9 1.0 CA B:ALA48 4.7 6.5 1.0 N B:SER51 4.8 6.0 1.0 O B:GLY49 4.8 9.7 1.0 OG B:SER51 4.8 13.1 1.0 O B:ALA48 4.9 7.3 1.0 CA B:ALA269 4.9 7.8 1.0 C B:ALA48 5.0 10.4 1.0 CB B:VAL248 5.0 11.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:19.9 occ:1.00 O C:HOH524 3.1 14.0 1.0 N C:ALA249 3.2 9.0 1.0 O C:HOH519 3.4 17.5 1.0 O C:HOH547 3.4 17.2 1.0 CB C:SER51 3.6 11.7 1.0 CB C:ALA249 3.8 12.5 1.0 CA C:VAL248 4.0 15.8 1.0 CA C:ALA249 4.0 13.8 1.0 CB C:ALA269 4.0 7.4 1.0 CB C:ALA48 4.1 12.1 1.0 C C:VAL248 4.1 14.1 1.0 CA C:SER51 4.2 10.1 1.0 O C:ARG265 4.3 11.8 1.0 CG2 C:VAL248 4.4 14.9 1.0 O C:ALA249 4.4 15.0 1.0 CB C:VAL248 4.6 17.9 1.0 C C:ALA249 4.6 15.2 1.0 O C:VAL247 4.6 17.4 1.0 N C:ALA48 4.7 12.4 1.0 N C:SER51 4.8 7.8 1.0 OG C:SER51 4.8 10.6 1.0 CA C:ALA48 4.9 14.5 1.0 O C:GLY49 4.9 9.4 1.0 O C:ALA48 5.0 12.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Gdp-Bound Gnas in Complex with the Cyclic Peptide Inhibitor GD20 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:31.4 occ:1.00 O D:HOH508 3.0 18.6 1.0 N D:ALA249 3.1 16.1 1.0 O D:HOH516 3.2 25.0 1.0 O D:HOH514 3.3 22.0 1.0 CB D:ALA249 3.6 26.4 1.0 CB D:SER51 3.6 25.2 1.0 CB D:ALA48 3.9 20.4 1.0 CA D:ALA249 3.9 28.2 1.0 CB D:ALA269 3.9 19.6 1.0 CA D:VAL248 4.0 21.1 1.0 C D:VAL248 4.0 25.5 1.0 CA D:SER51 4.2 19.2 1.0 CG1 D:VAL248 4.3 24.4 1.0 O D:ARG265 4.4 20.3 1.0 O D:ALA249 4.6 21.9 1.0 O D:VAL247 4.6 23.9 1.0 N D:ALA48 4.6 22.5 1.0 C D:ALA249 4.6 28.6 1.0 OG D:SER51 4.7 23.2 1.0 CA D:ALA48 4.7 23.5 1.0 N D:SER51 4.7 26.7 1.0 CB D:VAL248 4.8 22.5 1.0 O D:ALA48 4.9 21.2 1.0 CA D:ALA269 4.9 28.5 1.0 O D:GLY49 4.9 22.9 1.0 C D:ALA48 5.0 23.5 1.0

S.A.Dai, Q.Hu, R.Gao, E.E.Blythe, K.K.Touhara, H.Peacock, Z.Zhang, M.Von Zastrow, H.Suga, K.M.Shokat. State-Selective Modulation of Heterotrimeric G Alpha S Signaling with Macrocyclic Peptides. Cell V. 185 3950 2022.
ISSN: ISSN 1097-4172
PubMed: 36170854
DOI: 10.1016/J.CELL.2022.09.019