Atomistry » Chlorine » PDB 5aaa-5afy » 5acx
Atomistry »
  Chlorine »
    PDB 5aaa-5afy »
      5acx »

Chlorine in PDB 5acx: Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening

Enzymatic activity of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening

All present enzymatic activity of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening:
3.5.2.6;

Protein crystallography data

The structure of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening, PDB code: 5acx was solved by T.Christopeit, T.J.O.Carlsen, R.Helland, H.K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.61 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 101.230, 79.220, 67.640, 90.00, 130.18, 90.00
R / Rfree (%) 14.5 / 19.3

Other elements in 5acx:

The structure of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening (pdb code 5acx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening, PDB code: 5acx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5acx

Go back to Chlorine Binding Sites List in 5acx
Chlorine binding site 1 out of 4 in the Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1300

b:30.0
occ:1.00
 ZN A:ZN1003 2.1 15.1 0.9
O A:HOH2163 2.9 31.0 1.0
HB3 A:ALA135 3.4 14.1 1.0
NE2 A:HIS170 3.5 13.6 1.0
CL A:CL1301 3.5 20.7 1.0
HB2 A:ALA135 3.6 14.1 1.0
CB A:ALA135 3.9 11.7 1.0
HH A:TYR137 4.0 21.5 1.0
CE1 A:HIS170 4.2 15.5 1.0
HE1 A:HIS170 4.2 18.6 1.0
CD2 A:HIS170 4.3 12.4 1.0
HB1 A:ALA135 4.4 14.1 1.0
OH A:TYR137 4.4 17.9 1.0
HD2 A:HIS170 4.5 14.9 1.0

Chlorine binding site 2 out of 4 in 5acx

Go back to Chlorine Binding Sites List in 5acx
Chlorine binding site 2 out of 4 in the Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1301

b:20.7
occ:1.00
 ZN A:ZN1003 2.2 15.1 0.9
HA A:ALA135 3.0 14.9 1.0
HB3 A:ALA135 3.2 14.1 1.0
HB2 A:ALA135 3.3 14.1 1.0
NE2 A:HIS170 3.3 13.6 1.0
CL A:CL1300 3.5 30.0 1.0
CB A:ALA135 3.6 11.7 1.0
HD2 A:HIS170 3.6 14.9 1.0
HG22 A:THR169 3.7 18.4 1.0
CA A:ALA135 3.7 12.4 1.0
CD2 A:HIS170 3.8 12.4 1.0
O A:HOH2161 4.1 14.3 1.0
HB A:THR169 4.3 19.3 1.0
H A:THR136 4.3 15.3 1.0
HG1 A:THR169 4.3 24.1 1.0
HB1 A:ALA135 4.5 14.1 1.0
CE1 A:HIS170 4.5 15.5 1.0
CG2 A:THR169 4.5 15.3 1.0
O A:HOH2155 4.6 20.6 1.0
N A:ALA135 4.6 13.7 1.0
O A:HOH2154 4.7 23.6 1.0
HG23 A:THR169 4.7 18.4 1.0
C A:ALA135 4.8 12.8 1.0
CB A:THR169 4.8 16.1 1.0
N A:THR136 4.8 12.8 1.0
HE1 A:HIS170 4.8 18.6 1.0
O A:VAL134 4.9 14.4 1.0
OG1 A:THR169 5.0 20.1 1.0

Chlorine binding site 3 out of 4 in 5acx

Go back to Chlorine Binding Sites List in 5acx
Chlorine binding site 3 out of 4 in the Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1300

b:30.8
occ:1.00
 ZN B:ZN1003 2.3 20.1 1.0
HE2 B:HIS170 2.4 29.8 1.0
O B:HOH2066 3.1 20.5 1.0
NE2 B:HIS170 3.3 24.8 1.0
HB3 B:ALA135 3.3 19.5 1.0
HA B:ALA135 3.4 19.7 1.0
CL B:CL1301 3.6 25.8 1.0
HB2 B:ALA135 3.7 19.5 1.0
CB B:ALA135 3.8 16.3 1.0
CA B:ALA135 4.0 16.4 1.0
HE1 B:HIS170 4.1 37.8 1.0
CE1 B:HIS170 4.1 31.5 1.0
CD2 B:HIS170 4.3 20.3 1.0
HD2 B:HIS170 4.4 24.4 1.0
HG22 B:THR169 4.5 33.0 1.0
O B:HOH2150 4.6 13.8 1.0
HB1 B:ALA135 4.7 19.5 1.0
N B:ALA135 4.8 17.7 1.0
H B:THR136 5.0 15.4 1.0

Chlorine binding site 4 out of 4 in 5acx

Go back to Chlorine Binding Sites List in 5acx
Chlorine binding site 4 out of 4 in the Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Vim-2-2, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1301

b:25.8
occ:1.00
 ZN B:ZN1003 2.2 20.1 1.0
O B:HOH2152 3.0 22.2 1.0
HE1 B:HIS170 3.1 37.8 1.0
HB3 B:ALA135 3.4 19.5 1.0
CE1 B:HIS170 3.5 31.5 1.0
HE2 B:HIS170 3.6 29.8 1.0
CL B:CL1300 3.6 30.8 1.0
HB2 B:ALA135 3.6 19.5 1.0
NE2 B:HIS170 3.8 24.8 1.0
CB B:ALA135 3.9 16.3 1.0
HH B:TYR137 4.0 31.0 1.0
HB1 B:ALA135 4.3 19.5 1.0
O B:HOH2068 4.4 37.6 1.0
OH B:TYR137 4.5 25.9 1.0
ND1 B:HIS170 4.5 32.4 1.0
CD2 B:HIS170 4.9 20.3 1.0

Reference:

T.Christopeit, T.J.O.Carlsen, R.Helland, H.K.S.Leiros. Discovery of Novel Inhibitor Scaffolds Against the Metallo-Beta-Lactamase Vim-2 By Spr Based Fragment Screening J.Med.Chem. V. 58 8671 2015.
ISSN: ISSN 0022-2623
PubMed: 26477515
DOI: 10.1021/ACS.JMEDCHEM.5B01289
Page generated: Sat Jul 12 00:09:04 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy