Iodine in PDB 8v9g: Ges-5-Meropenem Complex

The structure of Ges-5-Meropenem Complex, PDB code: 8v9g 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)	46.90 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.829, 80.581, 87.327, 90, 90, 90
R / Rfree (%)	17.3 / 21.8

The structure of Ges-5-Meropenem Complex also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iodine atom in the Ges-5-Meropenem Complex (pdb code 8v9g). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Ges-5-Meropenem Complex, PDB code: 8v9g:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Ges-5-Meropenem 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-Meropenem Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:56.9 occ:0.63 CG A:MET56 4.3 31.5 1.0 CB A:ALA57 4.6 17.5 1.0 CE A:MET56 4.8 39.6 1.0 N A:ALA57 4.8 16.9 1.0

Iodine binding site 2 out of 4 in the Ges-5-Meropenem 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-Meropenem Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:I304 b:134.0 occ:0.98 NH2 B:ARG105 3.4 20.3 1.0 NH1 B:ARG105 3.5 18.2 1.0 OE1 A:GLN210 3.6 20.3 1.0 CZ B:ARG105 4.0 19.9 1.0 CB B:PRO101 4.1 17.4 1.0 CD A:GLN210 4.3 19.1 1.0 CB A:GLN210 4.3 14.9 1.0 CG A:GLN210 4.4 16.6 1.0 CG B:PRO101 4.5 16.7 1.0 CD2 B:LEU124 4.5 19.3 1.0 CD1 B:LEU124 4.8 18.1 1.0 CH2 B:TRP99 4.9 29.7 1.0 O A:GLN210 4.9 16.8 1.0

Iodine binding site 3 out of 4 in the Ges-5-Meropenem 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-Meropenem Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:I305 b:186.2 occ:0.94 OE1 B:GLN210 3.5 19.8 1.0 NH2 A:ARG105 3.6 18.8 1.0 NH1 A:ARG105 3.6 17.0 1.0 CB A:PRO101 4.1 17.6 1.0 CZ A:ARG105 4.1 18.2 1.0 CD2 A:LEU124 4.1 21.7 1.0 O A:HOH522 4.2 23.3 1.0 CG A:PRO101 4.3 15.4 1.0 CH2 A:TRP99 4.3 34.7 1.0 CD B:GLN210 4.3 19.3 1.0 CD1 A:LEU124 4.6 17.0 1.0 CB B:GLN210 4.6 13.0 1.0 CG B:GLN210 4.7 14.6 1.0 CZ2 A:TRP99 4.8 34.1 1.0 CG A:LEU124 4.9 18.4 1.0

Iodine binding site 4 out of 4 in the Ges-5-Meropenem Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Ges-5-Meropenem Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:I306 b:31.3 occ:0.94 O B:HOH503 3.8 27.6 1.0 CD B:PRO93 4.0 17.6 1.0 CG B:PRO93 4.2 19.4 1.0 CB B:PRO93 4.8 18.2 1.0 O B:HOH514 4.9 42.7 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