Chlorine in PDB 6kw1: The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B

The structure of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B, PDB code: 6kw1 was solved by K.W.Yang, Y.Xiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.19 / 1.78
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.759, 79.421, 67.981, 90.00, 130.94, 90.00
R / Rfree (%)	17.7 / 20.6

The structure of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	4 atoms
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B (pdb code 6kw1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B, PDB code: 6kw1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:62.6 occ:1.00 HH21 A:ARG228 2.1 49.4 1.0 MG A:MG404 2.6 45.6 1.0 H011 A:9RX406 2.7 37.6 1.0 NH2 A:ARG228 2.9 41.1 1.0 HD2 A:TYR67 2.9 30.8 1.0 O B:GLY63 3.2 50.9 1.0 HE A:ARG228 3.2 35.2 1.0 HH22 A:ARG228 3.4 49.4 1.0 HA3 B:GLY63 3.4 56.2 1.0 HD2 A:PRO68 3.4 34.2 1.0 C01 A:9RX406 3.5 31.3 1.0 C B:GLY63 3.6 38.1 1.0 HB3 A:HIS263 3.6 15.8 1.0 H021 A:9RX406 3.8 32.8 1.0 CZ A:ARG228 3.8 31.2 1.0 NE A:ARG228 3.8 29.3 1.0 HB2 A:HIS263 3.8 15.8 1.0 O B:ASP62 3.8 42.6 1.0 CD2 A:TYR67 3.8 25.7 1.0 HB3 A:TYR67 3.9 22.3 1.0 HB2 B:ALA64 3.9 37.8 1.0 CA B:GLY63 4.0 46.9 1.0 C02 A:9RX406 4.1 27.3 1.0 CB A:HIS263 4.2 13.2 1.0 CD A:PRO68 4.3 28.5 1.0 N B:ALA64 4.4 29.8 1.0 HE2 A:TYR67 4.4 29.1 1.0 HD3 A:PRO68 4.5 34.2 1.0 OE2 A:GLU225 4.6 17.5 1.0 HA A:TYR67 4.6 27.6 1.0 C06 A:9RX406 4.6 42.7 1.0 CE2 A:TYR67 4.6 24.3 1.0 CB A:TYR67 4.6 18.6 1.0 HA B:ALA64 4.7 34.7 1.0 HA2 B:GLY63 4.7 56.2 1.0 H061 A:9RX406 4.7 51.3 1.0 HG2 A:PRO68 4.7 21.5 1.0 CG A:TYR67 4.7 19.9 1.0 CB B:ALA64 4.8 31.5 1.0 C B:ASP62 4.8 37.6 1.0 CG A:HIS263 4.8 11.3 1.0 HB2 A:ARG228 4.8 20.2 1.0 CA B:ALA64 4.8 28.9 1.0 N B:GLY63 4.9 37.3 1.0 O A:HOH526 4.9 28.8 1.0 H B:ALA64 4.9 35.7 1.0 O A:HOH558 5.0 14.1 1.0

Chlorine binding site 2 out of 4 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:55.1 occ:1.00 HH12 A:ARG248 2.0 24.9 1.0 HG A:SER245 2.4 17.2 1.0 HB3 A:GLU241 2.6 17.0 1.0 OG A:SER245 2.8 14.3 1.0 NH1 A:ARG248 2.8 20.8 1.0 OE1 A:GLU241 2.9 25.7 1.0 O A:HOH584 3.1 26.7 1.0 HA3 A:GLY193 3.2 17.3 1.0 HH11 A:ARG248 3.2 24.9 1.0 HB A:THR244 3.3 20.8 1.0 O A:GLU241 3.4 15.2 1.0 HH22 A:ARG248 3.5 30.4 1.0 CB A:GLU241 3.5 14.2 1.0 HG22 A:THR244 3.6 24.0 1.0 H A:SER245 3.6 16.3 1.0 N A:SER245 3.8 13.6 1.0 CZ A:ARG248 3.9 21.1 1.0 HA A:SER245 3.9 18.7 1.0 CD A:GLU241 3.9 38.4 1.0 H A:ALA194 3.9 16.0 1.0 HG A:SER178 3.9 39.0 1.0 HG21 A:THR244 4.0 24.0 1.0 HG3 A:GLU241 4.0 29.6 1.0 CB A:SER245 4.0 13.3 1.0 CG A:GLU241 4.0 24.6 1.0 NH2 A:ARG248 4.0 25.3 1.0 CG2 A:THR244 4.0 20.0 1.0 CB A:THR244 4.1 17.3 1.0 HB2 A:GLU241 4.1 17.0 1.0 HA A:GLU241 4.1 18.8 1.0 CA A:GLY193 4.1 14.4 1.0 CA A:SER245 4.1 15.6 1.0 C A:GLU241 4.2 12.4 1.0 CA A:GLU241 4.2 15.7 1.0 N A:ALA194 4.3 13.3 1.0 O A:ALA194 4.3 12.5 1.0 O A:PRO192 4.3 14.7 1.0 C A:THR244 4.4 15.2 1.0 HA2 A:GLY193 4.4 17.3 1.0 C A:GLY193 4.5 12.5 1.0 HB3 A:SER245 4.6 16.0 1.0 HB2 A:SER245 4.6 16.0 1.0 OG A:SER178 4.6 32.5 1.0 HB3 A:SER178 4.8 34.4 1.0 CA A:THR244 4.8 16.1 1.0 HB3 A:ALA194 4.8 16.2 1.0 HH21 A:ARG248 4.9 30.4 1.0 HG2 A:GLU241 5.0 29.6 1.0 HG23 A:THR244 5.0 24.0 1.0

Chlorine binding site 3 out of 4 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:60.5 occ:1.00 HH21 B:ARG228 2.1 46.4 1.0 H011 B:9RX404 2.6 37.9 1.0 MG B:MG403 2.7 46.8 1.0 HD2 B:TYR67 2.8 34.0 1.0 NH2 B:ARG228 3.0 38.6 1.0 O A:GLY63 3.0 47.4 1.0 HE B:ARG228 3.2 36.9 1.0 HA3 A:GLY63 3.3 54.9 1.0 HD2 B:PRO68 3.4 35.1 1.0 HH22 B:ARG228 3.4 46.4 1.0 C A:GLY63 3.5 37.2 1.0 C01 B:9RX404 3.5 31.6 1.0 CD2 B:TYR67 3.7 28.4 1.0 HB3 B:HIS263 3.7 15.6 1.0 HB3 B:TYR67 3.8 22.5 1.0 HB2 A:ALA64 3.8 39.6 1.0 H021 B:9RX404 3.8 33.1 1.0 NE B:ARG228 3.8 30.7 1.0 CZ B:ARG228 3.8 31.1 1.0 HB2 B:HIS263 3.9 15.6 1.0 O A:ASP62 3.9 48.0 1.0 CA A:GLY63 3.9 45.7 1.0 C02 B:9RX404 4.1 27.6 1.0 CB B:HIS263 4.2 13.0 1.0 HE2 B:TYR67 4.3 30.7 1.0 CD B:PRO68 4.3 29.3 1.0 N A:ALA64 4.3 29.3 1.0 CE2 B:TYR67 4.5 25.6 1.0 HD3 B:PRO68 4.5 35.1 1.0 HA B:TYR67 4.5 23.7 1.0 C06 B:9RX404 4.5 35.9 1.0 HA2 A:GLY63 4.5 54.9 1.0 CB B:TYR67 4.5 18.8 1.0 HA A:ALA64 4.6 34.0 1.0 H061 B:9RX404 4.6 43.1 1.0 CG B:TYR67 4.6 20.0 1.0 CB A:ALA64 4.7 33.0 1.0 OE2 B:GLU225 4.7 16.7 1.0 HG2 B:PRO68 4.8 23.6 1.0 CA A:ALA64 4.8 28.4 1.0 C A:ASP62 4.8 36.4 1.0 O B:HOH520 4.9 29.9 1.0 CG B:HIS263 4.9 13.2 1.0 N A:GLY63 4.9 36.5 1.0 H A:ALA64 4.9 35.2 1.0 HB2 B:ARG228 4.9 21.5 1.0

Chlorine binding site 4 out of 4 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:45.6 occ:1.00 HH12 B:ARG248 2.0 27.9 1.0 HG B:SER245 2.5 16.9 1.0 HB3 B:GLU241 2.5 18.4 1.0 NH1 B:ARG248 2.8 23.3 1.0 OE1 B:GLU241 2.9 24.3 1.0 OG B:SER245 2.9 14.1 1.0 O B:HOH581 3.1 29.9 1.0 HB B:THR244 3.2 22.4 1.0 HH11 B:ARG248 3.2 27.9 1.0 HA3 B:GLY193 3.3 17.7 1.0 HH22 B:ARG248 3.4 37.0 1.0 O B:GLU241 3.4 16.4 1.0 CB B:GLU241 3.5 15.3 1.0 HG22 B:THR244 3.6 23.9 1.0 H B:SER245 3.7 18.5 1.0 CD B:GLU241 3.8 39.4 1.0 CZ B:ARG248 3.8 29.7 1.0 N B:SER245 3.9 15.4 1.0 HG21 B:THR244 3.9 23.9 1.0 NH2 B:ARG248 3.9 30.8 1.0 HA B:SER245 3.9 18.4 1.0 HG3 B:GLU241 4.0 34.1 1.0 H B:ALA194 4.0 15.9 1.0 CG B:GLU241 4.0 28.4 1.0 CB B:THR244 4.0 18.7 1.0 CG2 B:THR244 4.0 19.9 1.0 HA B:GLU241 4.0 18.1 1.0 HB2 B:GLU241 4.1 18.4 1.0 CB B:SER245 4.1 13.4 1.0 C B:GLU241 4.1 14.1 1.0 CA B:GLU241 4.2 15.1 1.0 CA B:SER245 4.2 15.3 1.0 CA B:GLY193 4.2 14.8 1.0 O B:ALA194 4.3 13.1 1.0 N B:ALA194 4.4 13.3 1.0 C B:THR244 4.4 16.9 1.0 O B:PRO192 4.4 15.3 1.0 HA2 B:GLY193 4.6 17.7 1.0 C B:GLY193 4.6 13.0 1.0 HB2 B:SER245 4.6 16.0 1.0 OG B:SER178 4.6 35.0 1.0 HB3 B:SER245 4.7 16.0 1.0 CA B:THR244 4.8 17.8 1.0 HH21 B:ARG248 4.8 37.0 1.0 HB3 B:ALA194 4.8 16.2 1.0 HB3 B:SER178 4.9 29.3 1.0 O B:HOH577 4.9 38.9 1.0 HG2 B:GLU241 4.9 34.1 1.0 HG23 B:THR244 5.0 23.9 1.0 OE2 B:GLU241 5.0 31.1 1.0

K.W.Yang, Y.Xiang. The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B To Be Published.