Iodine in PDB 6tma: Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases

The structure of Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases, PDB code: 6tma was solved by H.-K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.63 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.275, 79.269, 67.688, 90.00, 130.35, 90.00
R / Rfree (%)	15.6 / 19.4

The structure of Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases also contains other interesting chemical elements:

Zinc	(Zn)	6 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Iodine atom in the Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases (pdb code 6tma). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases, PDB code: 6tma:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:74.0 occ:0.96 H131 A:9O8407 2.7 95.4 0.3 HA3 B:GLY63 3.1 50.9 1.0 OE2 A:GLU225 3.3 22.7 1.0 HB2 A:HIS263 3.3 18.9 1.0 HB3 A:HIS263 3.3 18.9 1.0 C13 A:9O8407 3.3 79.5 0.3 HD2 A:ARG228 3.6 36.1 0.9 HD2 A:PRO68 3.6 30.4 1.0 O B:ASP62 3.7 45.2 1.0 O B:GLY63 3.7 41.8 1.0 CB A:HIS263 3.8 15.7 1.0 C B:GLY63 3.9 40.4 1.0 CA B:GLY63 3.9 42.4 1.0 H171 A:9O8407 4.0 95.8 0.3 H141 A:9O8407 4.0 95.8 0.7 C17 A:9O8407 4.0 79.8 0.3 HG2 A:GLU225 4.0 21.1 1.0 H131 A:9O8407 4.1 95.9 0.7 O B:HOH520 4.1 28.1 1.0 C14 A:9O8407 4.1 78.8 0.3 HG2 A:PRO68 4.1 38.5 1.0 H141 A:9O8407 4.1 94.5 0.3 O A:HOH617 4.1 17.5 1.0 HD2 A:TYR67 4.1 36.4 1.0 O A:HIS263 4.2 19.8 1.0 HB2 A:ARG228 4.2 25.2 0.9 CD A:GLU225 4.4 22.8 1.0 C A:HIS263 4.4 16.1 1.0 CD A:PRO68 4.4 25.4 1.0 HA3 A:GLY264 4.5 21.3 1.0 HH11 A:ARG228 4.5 44.5 0.9 HA2 B:GLY63 4.5 50.9 1.0 CD A:ARG228 4.5 30.1 1.0 N B:ALA64 4.6 37.5 1.0 CG A:PRO68 4.6 32.1 1.0 C B:ASP62 4.6 42.0 1.0 HB2 B:ALA64 4.6 43.1 1.0 C14 A:9O8407 4.7 79.8 0.7 C13 A:9O8407 4.7 79.9 0.7 CG A:GLU225 4.7 17.5 1.0 HG3 A:PRO68 4.7 38.5 1.0 CA A:HIS263 4.7 13.3 1.0 N B:GLY63 4.8 42.6 1.0 HD3 A:PRO68 4.8 30.4 1.0 HB3 A:TYR67 4.8 29.5 1.0 HD3 A:ARG228 4.8 36.1 0.7 CG A:HIS263 4.8 17.4 1.0 N A:GLY264 4.9 16.8 1.0 H B:ALA64 4.9 45.0 1.0

Iodine binding site 2 out of 2 in the Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Vim-1_1DJ- Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases within 5.0Å range: probe atom residue distance (Å) B Occ B:I408 b:50.7 occ:0.65 H131 B:9O8407 2.4 84.2 0.4 HA3 A:GLY63 3.2 46.0 1.0 HB3 B:HIS263 3.2 19.2 1.0 OE2 B:GLU225 3.2 20.8 1.0 C13 B:9O8407 3.2 70.2 0.4 HB2 B:HIS263 3.3 19.2 1.0 H141 B:9O8407 3.3 81.6 0.4 HD2 B:PRO68 3.4 26.5 1.0 HD2 B:ARG228 3.6 34.5 1.0 C14 B:9O8407 3.6 68.0 0.4 CB B:HIS263 3.7 16.0 1.0 H141 B:9O8407 3.8 84.0 0.5 O A:GLY63 3.8 39.9 1.0 O A:ASP62 3.8 42.6 1.0 C A:GLY63 3.9 35.9 1.0 HG2 B:PRO68 3.9 31.4 1.0 CA A:GLY63 4.0 38.4 1.0 HG2 B:GLU225 4.0 20.8 1.0 O A:HOH517 4.0 25.4 1.0 O B:HOH617 4.1 18.4 1.0 O B:HIS263 4.1 17.9 1.0 HD2 B:TYR67 4.2 32.8 1.0 CD B:PRO68 4.2 22.1 1.0 C B:HIS263 4.3 15.6 1.0 CD B:GLU225 4.3 22.9 1.0 C17 B:9O8407 4.3 70.5 0.4 HB2 B:ARG228 4.3 24.9 0.9 H131 B:9O8407 4.4 84.2 0.5 HH21 B:ARG228 4.4 42.1 0.8 HA3 B:GLY264 4.4 19.4 1.0 CG B:PRO68 4.4 26.1 1.0 H171 B:9O8407 4.4 84.6 0.4 CD B:ARG228 4.4 28.8 1.0 HG3 B:PRO68 4.5 31.4 1.0 HD3 B:ARG228 4.5 34.5 0.9 N A:ALA64 4.6 32.2 1.0 C14 B:9O8407 4.6 70.0 0.5 HA2 A:GLY63 4.6 46.0 1.0 HD3 B:PRO68 4.6 26.5 1.0 CA B:HIS263 4.6 16.9 1.0 CG B:GLU225 4.7 17.3 1.0 C A:ASP62 4.7 39.5 1.0 N B:GLY264 4.7 14.9 1.0 CG B:HIS263 4.8 17.1 1.0 N A:GLY63 4.8 38.1 1.0 HB2 A:ALA64 4.8 39.8 1.0 C13 B:9O8407 4.9 70.2 0.5 H A:ALA64 4.9 38.6 1.0 HB3 B:TYR67 4.9 30.9 1.0 CA B:GLY264 4.9 16.2 1.0 HA2 B:GLY264 4.9 19.4 1.0 C12 B:9O8407 5.0 68.7 0.4 NH2 B:ARG228 5.0 35.1 0.9

H.-K.S.Leiros, H.-K.S.Leiros. N/A N/A.