Chlorine in PDB 5lsc: The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor

The structure of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor, PDB code: 5lsc was solved by T.Christopeit, K.-W.Yang, S.-K.Yang, H.-K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.26 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.624, 79.255, 67.200, 90.00, 130.50, 90.00
R / Rfree (%)	13.6 / 16.6

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

Zinc

(Zn)

6 atoms

The binding sites of Chlorine atom in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor (pdb code 5lsc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor, PDB code: 5lsc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor


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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:21.6 occ:1.00 ZN A:ZN407 2.2 13.4 1.0 HA A:ALA135 3.2 13.0 1.0 O A:HOH761 3.2 19.0 1.0 HB2 A:ALA135 3.4 15.7 1.0 NE2 A:HIS170 3.4 13.8 1.0 HB1 A:ALA135 3.6 15.7 1.0 CL A:CL402 3.7 24.1 1.0 HD2 A:HIS170 3.7 17.3 1.0 HG21 A:THR169 3.8 17.6 1.0 CB A:ALA135 3.8 13.1 1.0 CA A:ALA135 3.9 10.8 1.0 CD2 A:HIS170 3.9 14.4 1.0 O A:HOH593 4.2 13.5 1.0 HB A:THR169 4.5 14.3 1.0 H A:THR136 4.5 11.5 1.0 CG2 A:THR169 4.6 14.7 1.0 CE1 A:HIS170 4.6 14.3 1.0 HG22 A:THR169 4.7 17.6 1.0 HB3 A:ALA135 4.7 15.7 1.0 N A:ALA135 4.7 11.8 1.0 HG1 A:THR169 4.8 20.3 1.0 O A:VAL134 4.9 14.9 1.0 HE1 A:HIS170 4.9 17.2 1.0

Chlorine binding site 2 out of 6 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor


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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:24.1 occ:1.00 ZN A:ZN407 2.2 13.4 1.0 O A:HOH665 2.2 61.0 1.0 O A:HOH543 3.1 20.5 1.0 HB2 A:ALA135 3.3 15.7 1.0 NE2 A:HIS170 3.5 13.8 1.0 HB1 A:ALA135 3.6 15.7 1.0 CL A:CL401 3.7 21.6 1.0 HE1 A:HIS170 3.8 17.2 1.0 CB A:ALA135 3.9 13.1 1.0 CE1 A:HIS170 4.0 14.3 1.0 HH A:TYR137 4.2 20.7 1.0 HB3 A:ALA135 4.3 15.7 1.0 CD2 A:HIS170 4.6 14.4 1.0 OH A:TYR137 4.8 17.3 1.0 HD2 A:HIS170 4.9 17.3 1.0

Chlorine binding site 3 out of 6 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor


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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:17.3 occ:0.96 H A:ASP119 2.4 11.8 1.0 HD21 A:ASN165 2.5 14.5 1.0 HA A:HIS118 2.9 11.9 1.0 O A:HOH786 3.1 30.6 1.0 O A:HOH671 3.1 25.4 1.0 N A:ASP119 3.2 9.8 1.0 O A:HOH699 3.2 30.1 1.0 HD2 A:HIS118 3.2 12.3 1.0 ND2 A:ASN165 3.3 12.1 1.0 HB2 A:ASP119 3.4 14.4 1.0 H162 A:752404 3.4 23.1 1.0 HB3 A:HIS118 3.4 12.9 1.0 CA A:HIS118 3.6 9.9 1.0 HG2 A:GLU149 3.6 26.6 1.0 HD22 A:ASN165 3.7 14.5 1.0 CD2 A:HIS118 3.7 10.3 1.0 CB A:HIS118 3.8 10.8 1.0 C A:HIS118 3.9 8.4 1.0 OD2 A:ASP119 3.9 21.0 1.0 C16 A:752404 3.9 19.2 1.0 O19 A:752404 4.0 17.5 1.0 CG A:HIS118 4.0 8.9 1.0 CB A:ASP119 4.0 12.1 1.0 C17 A:752404 4.1 17.4 1.0 S15 A:752404 4.1 14.0 1.0 CG A:ASP119 4.1 20.8 1.0 CA A:ASP119 4.2 8.9 1.0 O A:HOH509 4.2 47.6 1.0 CG A:ASN165 4.3 12.8 1.0 HG3 A:GLU149 4.3 26.6 1.0 OD1 A:ASN165 4.4 14.4 1.0 CG A:GLU149 4.4 22.2 1.0 O A:HOH501 4.6 13.0 1.0 HA A:ASP119 4.7 10.7 1.0 NE2 A:HIS118 4.8 11.3 1.0 HB2 A:HIS118 4.8 12.9 1.0 OD1 A:ASP119 4.8 21.0 1.0 H161 A:752404 4.9 23.1 1.0 N A:HIS118 4.9 10.2 1.0 HB3 A:ASP119 4.9 14.4 1.0 H A:ASP120 4.9 14.8 1.0 O A:PHE117 4.9 9.5 1.0 CD A:GLU149 4.9 30.4 1.0 N18 A:752404 5.0 21.7 1.0

Chlorine binding site 4 out of 6 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor


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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:16.3 occ:1.00 ZN B:ZN407 2.2 10.3 0.9 HA B:ALA135 3.1 13.7 1.0 HB2 B:ALA135 3.3 14.4 1.0 HB1 B:ALA135 3.3 14.4 1.0 NE2 B:HIS170 3.4 12.6 1.0 HG21 B:THR169 3.5 17.1 1.0 CL B:CL402 3.5 27.1 1.0 HD2 B:HIS170 3.5 13.8 1.0 CB B:ALA135 3.6 12.0 1.0 CA B:ALA135 3.8 11.4 1.0 CD2 B:HIS170 3.8 11.5 1.0 O B:HOH527 4.1 60.4 1.0 O B:HOH608 4.2 13.9 1.0 HB B:THR169 4.2 16.9 1.0 HG1 B:THR169 4.3 19.1 1.0 H B:THR136 4.3 11.7 1.0 CG2 B:THR169 4.3 14.2 1.0 HG22 B:THR169 4.5 17.1 1.0 HB3 B:ALA135 4.6 14.4 1.0 O B:HOH620 4.6 15.6 1.0 CE1 B:HIS170 4.6 14.6 1.0 CB B:THR169 4.7 14.1 1.0 N B:ALA135 4.7 11.6 1.0 O B:HOH605 4.8 21.0 1.0 C B:ALA135 4.8 12.3 1.0 N B:THR136 4.8 9.8 1.0 OG1 B:THR169 4.9 15.9 1.0 HE1 B:HIS170 5.0 17.5 1.0

Chlorine binding site 5 out of 6 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:27.1 occ:1.00 ZN B:ZN407 2.1 10.3 0.9 O B:HOH527 2.4 60.4 1.0 O B:HOH536 3.1 25.2 1.0 HB2 B:ALA135 3.4 14.4 1.0 CL B:CL401 3.5 16.3 1.0 NE2 B:HIS170 3.5 12.6 1.0 HB1 B:ALA135 3.7 14.4 1.0 CB B:ALA135 4.0 12.0 1.0 HH B:TYR137 4.2 25.6 1.0 CE1 B:HIS170 4.3 14.6 1.0 HE1 B:HIS170 4.3 17.5 1.0 HB3 B:ALA135 4.4 14.4 1.0 CD2 B:HIS170 4.4 11.5 1.0 HD2 B:HIS170 4.5 13.8 1.0 OH B:TYR137 4.6 21.3 1.0

Chlorine binding site 6 out of 6 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:20.5 occ:0.93 H B:ASP119 2.3 15.1 1.0 HD21 B:ASN165 2.5 21.2 1.0 HA B:HIS118 2.9 12.4 1.0 N B:ASP119 3.1 12.6 1.0 O B:HOH690 3.1 19.4 1.0 HB2 B:ASP119 3.2 13.7 1.0 ND2 B:ASN165 3.4 17.6 1.0 HD2 B:HIS118 3.4 13.2 1.0 HB3 B:HIS118 3.4 10.1 1.0 HG2 B:GLU149 3.5 30.1 1.0 H162 B:752404 3.6 26.3 1.0 CA B:HIS118 3.6 10.4 1.0 HD22 B:ASN165 3.8 21.2 1.0 CD2 B:HIS118 3.8 11.0 1.0 CB B:HIS118 3.8 8.4 1.0 C B:HIS118 3.9 10.4 1.0 CB B:ASP119 3.9 11.4 1.0 O19 B:752404 4.0 20.6 1.0 CG B:HIS118 4.0 8.9 1.0 CG B:ASP119 4.1 24.7 1.0 C16 B:752404 4.1 21.9 1.0 OD2 B:ASP119 4.1 29.5 1.0 CA B:ASP119 4.1 9.8 1.0 S15 B:752404 4.2 16.0 1.0 C17 B:752404 4.2 23.8 1.0 CG B:ASN165 4.2 14.1 1.0 OD1 B:ASN165 4.2 14.2 1.0 CG B:GLU149 4.3 25.1 1.0 HG3 B:GLU149 4.4 30.1 1.0 HA B:ASP119 4.7 11.8 1.0 O B:HOH503 4.7 29.0 1.0 OD1 B:ASP119 4.7 23.4 1.0 HB3 B:ASP119 4.8 13.7 1.0 HB2 B:HIS118 4.8 10.1 1.0 OE2 B:GLU149 4.8 37.0 1.0 CD B:GLU149 4.8 33.8 1.0 H B:ASP120 4.9 15.3 1.0 NE2 B:HIS118 4.9 11.4 1.0 N B:HIS118 4.9 9.5 1.0 O B:PHE117 4.9 10.7 1.0

T.Christopeit, K.W.Yang, S.K.Yang, H.K.Leiros. The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide Inhibitor. Acta Crystallogr F Struct V. 72 813 2016BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 27834790
DOI: 10.1107/S2053230X16016113