Chlorine 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:

Iodine	(I)	3 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Ges-5-Na-1-157 Complex (pdb code 8v9h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Ges-5-Na-1-157 Complex, PDB code: 8v9h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:33.0 occ:1.00 NH1 A:ARG105 3.3 16.6 1.0 NH2 A:ARG105 3.4 17.8 1.0 OE1 B:GLN210 3.5 18.8 1.0 CZ A:ARG105 3.8 17.0 1.0 CB A:PRO101 4.0 17.4 1.0 CD2 A:LEU124 4.1 21.6 1.0 CD B:GLN210 4.1 17.2 1.0 CG A:PRO101 4.3 17.2 1.0 CD1 A:LEU124 4.4 18.9 1.0 CB B:GLN210 4.4 13.8 1.0 CG B:GLN210 4.5 14.7 1.0 O A:HOH576 4.5 37.8 1.0 CG A:LEU124 4.8 18.9 1.0

Chlorine binding site 2 out of 7 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:27.3 occ:1.00 CL A:CL308 3.6 21.6 1.0 CG A:MET56 4.0 27.5 1.0 CB A:ALA57 4.5 16.1 1.0 N A:ALA57 4.7 15.7 1.0 SD A:MET56 4.9 33.8 1.0

Chlorine binding site 3 out of 7 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:21.6 occ:1.00 O A:HOH530 3.4 27.1 1.0 CL A:CL307 3.6 27.3 1.0 N A:MET56 3.7 17.1 1.0 N A:ARG55 3.7 16.6 1.0 CG A:MET56 3.7 27.5 1.0 CA A:HIS54 4.0 17.2 1.0 CB A:MET56 4.1 23.2 1.0 C A:HIS54 4.1 16.2 1.0 N A:HIS54 4.1 16.2 1.0 O A:GLY53 4.1 19.2 1.0 C A:GLY53 4.2 18.2 1.0 CA A:ARG55 4.4 16.3 1.0 SD A:MET56 4.5 33.8 1.0 CA A:MET56 4.5 17.4 1.0 C A:ARG55 4.5 16.4 1.0 CE A:MET56 4.7 30.4 1.0

Chlorine binding site 4 out of 7 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:24.3 occ:1.00 O B:HOH528 2.7 34.7 1.0 OE2 A:GLU203 2.9 38.6 1.0 NH1 A:ARG204 3.4 15.0 1.0 CD A:ARG204 3.9 15.4 1.0 CD1 A:ILE207 4.0 15.6 1.0 CE1 A:HIS200 4.0 23.9 1.0 CD A:GLU203 4.1 36.3 1.0 CB B:SER109 4.2 15.6 1.0 CE1 B:HIS111 4.2 19.1 1.0 CZ A:ARG204 4.5 15.7 1.0 NE A:ARG204 4.6 15.0 1.0 OG B:SER109 4.7 16.3 1.0 ND1 A:HIS200 4.8 25.1 1.0 CG A:GLU203 4.8 29.9 1.0 NE2 A:HIS200 5.0 23.4 1.0 OE1 A:GLU203 5.0 38.8 1.0 NE2 B:HIS111 5.0 18.9 1.0

Chlorine binding site 5 out of 7 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:32.8 occ:1.00 NH1 B:ARG105 3.4 18.3 1.0 NH2 B:ARG105 3.4 18.6 1.0 NE2 A:GLN210 3.5 17.5 1.0 CZ B:ARG105 3.9 18.4 1.0 CB B:PRO101 3.9 17.4 1.0 CD A:GLN210 4.2 18.6 1.0 CG B:PRO101 4.2 16.9 1.0 CD2 B:LEU124 4.2 20.6 1.0 CB A:GLN210 4.4 15.4 1.0 CG A:GLN210 4.4 15.9 1.0 CD1 B:LEU124 4.5 18.2 1.0 CG B:LEU124 4.9 18.4 1.0

Chlorine binding site 6 out of 7 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl307 b:24.7 occ:1.00 O A:HOH461 3.1 34.7 1.0 OE2 B:GLU203 3.3 36.4 1.0 NH1 B:ARG204 3.4 14.8 1.0 O B:HOH488 3.5 39.4 1.0 CD1 B:ILE207 3.9 15.8 1.0 CD B:ARG204 3.9 14.7 1.0 CD B:GLU203 4.0 32.8 1.0 CE1 B:HIS200 4.2 26.5 1.0 CB A:SER109 4.2 14.9 1.0 CE1 A:HIS111 4.2 17.3 1.0 NZ B:LYS245 4.4 37.1 1.0 CZ B:ARG204 4.5 14.5 1.0 OE1 B:GLU203 4.6 34.9 1.0 NE B:ARG204 4.7 14.7 1.0 CG B:GLU203 4.7 26.6 1.0 OG A:SER109 4.8 14.2 1.0 ND1 B:HIS200 4.9 25.8 1.0 NE2 A:HIS111 5.0 16.5 1.0

Chlorine binding site 7 out of 7 in the Ges-5-Na-1-157 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Ges-5-Na-1-157 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl308 b:44.3 occ:1.00 NZ B:LYS187 3.5 35.3 1.0 CG2 B:ILE150 3.6 23.7 1.0 O B:HOH485 3.8 21.7 1.0 CE B:LYS187 3.9 32.9 1.0 CA B:ALA193 4.2 18.4 1.0 CB B:ALA193 4.4 19.2 1.0 CB B:ILE150 4.4 22.9 1.0 CA B:ILE150 4.4 22.2 1.0 O B:LYS149 4.6 26.0 1.0 CE B:LYS149 4.7 35.9 1.0 O B:ALA193 4.8 19.5 1.0 CG B:LYS149 5.0 31.1 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