Iodine in PDB 8v9h: Ges-5-Na-1-157 Complex

The structure of Ges-5-Na-1-157 Complex, PDB code: 8v9h was solved by C.A.Smith, N.K.Stewart, S.B.Vakulenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.50 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.727, 80.381, 87.706, 90, 90, 90
R / Rfree (%)	16 / 19.2

The structure of Ges-5-Na-1-157 Complex also contains other interesting chemical elements:

Chlorine	(Cl)	7 atoms
Calcium	(Ca)	1 atom

The binding sites of Iodine atom in the Ges-5-Na-1-157 Complex (pdb code 8v9h). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Ges-5-Na-1-157 Complex, PDB code: 8v9h:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:39.3 occ:0.94 O A:HOH492 3.3 35.0 1.0 CA A:GLY139 3.7 29.7 1.0 CD A:PRO140 4.0 25.8 1.0 O A:LEU134 4.1 26.9 1.0 C A:LEU134 4.2 24.2 1.0 CB A:LEU134 4.2 22.9 1.0 N A:ARG135 4.2 24.4 1.0 CA A:ARG135 4.4 25.4 1.0 N A:GLY139 4.4 31.8 1.0 CB A:LYS160 4.7 18.9 1.0 CD A:LYS160 4.8 25.3 1.0 CG A:ARG135 4.8 32.2 1.0 C A:GLY139 4.9 27.6 1.0 CA A:LEU134 4.9 21.9 1.0 N A:PRO140 4.9 25.9 1.0

Iodine binding site 2 out of 3 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:I304 b:21.3 occ:0.93 O B:HOH537 3.6 22.4 1.0 CD B:PRO93 4.0 16.1 1.0 CG B:PRO93 4.2 17.9 1.0 CB B:PRO93 4.8 17.9 1.0

Iodine binding site 3 out of 3 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:I305 b:29.5 occ:0.67 O B:HOH589 3.2 45.2 1.0 O B:HOH454 3.2 31.6 1.0 CA B:GLY139 3.9 25.9 1.0 CD B:PRO140 4.1 21.6 1.0 CB B:LEU134 4.1 17.3 1.0 C B:LEU134 4.3 18.5 1.0 N B:ARG135 4.4 19.3 1.0 O B:LEU134 4.4 20.5 1.0 CB B:LYS160 4.6 20.9 1.0 CA B:ARG135 4.6 19.4 1.0 N B:GLY139 4.7 27.1 1.0 CD B:LYS160 4.7 27.7 1.0 CA B:LEU134 4.9 16.9 1.0 N B:PRO140 5.0 21.3 1.0 C B:GLY139 5.0 23.9 1.0

N.K.Stewart, M.Toth, P.Quan, M.Beer, J.D.Buynak, C.A.Smith, S.B.Vakulenko. Restricted Rotational Flexibility of the C5 Alpha-Methyl-Substituted Carbapenem Na-1-157 Leads to Potent Inhibition of the Ges-5 Carbapenemase. Acs Infect Dis. 2024.
ISSN: ESSN 2373-8227
PubMed: 38511828
DOI: 10.1021/ACSINFECDIS.3C00683