Chlorine in PDB 6tm9: Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases

The structure of Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases, PDB code: 6tm9 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)	38.24 / 1.07
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.347, 44.343, 60.837, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 15.8

The structure of Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases (pdb code 6tm9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases, PDB code: 6tm9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:24.1 occ:0.96 CL25 A:9NW401 0.0 24.1 1.0 C20 A:9NW401 1.7 22.6 1.0 C24 A:9NW401 2.7 19.6 1.0 H3 A:9NW401 2.7 23.6 1.0 C19 A:9NW401 2.7 21.0 1.0 HH22 A:ARG228 3.2 16.6 1.0 NH2 A:ARG228 3.3 13.9 1.0 S16 A:9NW401 3.4 21.6 1.0 HH12 A:ARG228 3.4 18.5 1.0 O18 A:9NW401 3.4 26.7 1.0 CZ A:ARG228 3.4 14.4 1.0 N15 A:9NW401 3.5 18.9 1.0 NH1 A:ARG228 3.5 15.4 1.0 H10 A:9NW401 3.6 22.7 1.0 HH21 A:ARG228 3.7 16.6 1.0 N13 A:9NW401 3.7 12.2 1.0 C10 A:9NW401 3.8 12.0 1.0 HB2 A:HIS263 3.9 13.1 1.0 C21 A:9NW401 4.0 21.2 1.0 HH11 A:ARG228 4.0 18.5 1.0 HD2 A:HIS263 4.0 11.8 1.0 N12 A:9NW401 4.0 10.9 1.0 C23 A:9NW401 4.1 18.1 1.0 CD2 A:HIS263 4.1 9.8 1.0 C09 A:9NW401 4.2 11.1 1.0 NE A:ARG228 4.2 15.0 1.0 CG A:HIS263 4.2 9.7 1.0 O A:HOH805 4.3 26.0 1.0 HD2 A:TYR67 4.3 13.8 1.0 C14 A:9NW401 4.3 13.9 1.0 N11 A:9NW401 4.3 11.1 1.0 HD2 A:ARG228 4.4 18.3 1.0 HB3 A:HIS263 4.4 13.1 1.0 CB A:HIS263 4.4 10.9 1.0 HE A:ARG228 4.4 18.0 1.0 C22 A:9NW401 4.4 20.0 1.0 O A:HOH564 4.7 26.8 1.0 NE2 A:HIS263 4.7 9.9 1.0 O17 A:9NW401 4.7 24.1 1.0 H2 A:9NW401 4.7 25.5 1.0 H8 A:9NW401 4.8 16.6 1.0 CD2 A:TYR67 4.8 11.5 1.0 HE2 A:TYR67 4.8 15.3 1.0 H11 A:9NW401 4.8 21.7 1.0 O A:HOH584 4.9 11.4 1.0 H6 A:9NW401 4.9 13.5 1.0 CD A:ARG228 4.9 15.2 1.0 ND1 A:HIS263 4.9 9.2 1.0 H7 A:9NW401 5.0 13.5 1.0 C08 A:9NW401 5.0 11.2 1.0

Chlorine binding site 2 out of 2 in the Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Vim-2_1DD-. Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:19.9 occ:0.96 CL26 A:9NW401 0.0 19.9 1.0 C22 A:9NW401 1.7 20.0 1.0 C21 A:9NW401 2.6 21.2 1.0 H2 A:9NW401 2.6 25.5 1.0 C23 A:9NW401 2.7 18.1 1.0 HH2 A:TRP87 2.9 13.8 1.0 H11 A:9NW401 3.0 21.7 1.0 HB3 A:PHE61 3.0 20.7 1.0 HD1 A:PHE61 3.2 27.9 1.0 CD1 A:PHE61 3.4 23.3 1.0 HZ2 A:TRP87 3.4 13.5 1.0 H6 A:9NW401 3.5 13.5 1.0 CG A:PHE61 3.5 20.8 1.0 H7 A:9NW401 3.5 13.5 1.0 CB A:PHE61 3.6 17.3 1.0 H061 A:9NW401 3.6 14.8 1.0 CH2 A:TRP87 3.6 11.5 1.0 CD1 A:TYR67 3.7 11.4 1.0 HB2 A:PHE61 3.7 20.7 1.0 CE1 A:TYR67 3.7 13.4 1.0 HD1 A:TYR67 3.7 13.7 1.0 HE1 A:TYR67 3.8 16.1 1.0 CZ2 A:TRP87 3.9 11.2 1.0 C19 A:9NW401 3.9 21.0 1.0 C06 A:9NW401 3.9 12.3 1.0 C24 A:9NW401 3.9 19.6 1.0 C08 A:9NW401 4.0 11.2 1.0 CE1 A:PHE61 4.1 23.1 1.0 CG A:TYR67 4.2 10.4 1.0 C05 A:9NW401 4.2 12.9 1.0 C01 A:9NW401 4.2 16.1 1.0 CZ A:TYR67 4.3 13.9 1.0 H011 A:9NW401 4.4 19.3 1.0 CD2 A:PHE61 4.4 22.3 1.0 C20 A:9NW401 4.4 22.6 1.0 HB2 A:TYR67 4.4 11.6 1.0 HE1 A:PHE61 4.4 27.7 1.0 N07 A:9NW401 4.7 11.5 1.0 CD2 A:TYR67 4.7 11.5 1.0 CE2 A:TYR67 4.7 12.7 1.0 H3 A:9NW401 4.8 23.6 1.0 CZ3 A:TRP87 4.8 11.2 1.0 CB A:TYR67 4.9 9.7 1.0 HH A:TYR67 4.9 19.7 1.0 HD2 A:PHE61 4.9 26.7 1.0 CZ A:PHE61 4.9 22.0 0.7 OH A:TYR67 4.9 16.4 1.0 CA A:PHE61 5.0 13.3 1.0 HZ3 A:TRP87 5.0 13.4 1.0

Z.Muhammad, S.Skagseth, M.Boomgaren, S.Akhter, C.Frohlich, A.Ismael, T.Christopeit, A.Bayer, H.S.Leiros. Structural Studies of Triazole Inhibitors with Promising Inhibitor Effects Against Antibiotic Resistance Metallo-Beta-Lactamases. Bioorg.Med.Chem. V. 28 15598 2020.
ISSN: ESSN 1464-3391
PubMed: 32631568
DOI: 10.1016/J.BMC.2020.115598