Atomistry » Zinc » PDB 5a23-5ab9 » 5a5z
Atomistry »
  Zinc »
    PDB 5a23-5ab9 »
      5a5z »

Zinc in PDB 5a5z: Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria

Enzymatic activity of Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria

All present enzymatic activity of Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria:
3.5.2.6;

Protein crystallography data

The structure of Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria, PDB code: 5a5z was solved by F.M.Klingler, T.A.Wichelhaus, D.Frank, J.Cuesta-Bernal, J.El-Delik, H.F.Mueller, H.Sjuts, S.Goettig, A.Koenigs, D.Pogoryelov, E.Proschak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.66 / 2.60
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 108.047, 108.047, 92.571, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 25.2

Zinc Binding Sites:

The binding sites of Zinc atom in the Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria (pdb code 5a5z). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria, PDB code: 5a5z:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5a5z

Go back to Zinc Binding Sites List in 5a5z
Zinc binding site 1 out of 4 in the Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:46.3
occ:1.00
 ND1 A:HIS122 2.1 42.9 1.0
NE2 A:HIS120 2.1 40.2 1.0
NE2 A:HIS189 2.5 49.5 1.0
CD2 A:HIS189 3.0 61.2 1.0
CE1 A:HIS120 3.0 40.9 1.0
CG A:HIS122 3.1 41.9 1.0
CD2 A:HIS120 3.1 38.4 1.0
CE1 A:HIS122 3.1 40.9 1.0
ZN A:ZN303 3.1 0.6 1.0
CB A:HIS122 3.3 40.6 1.0
CE1 A:HIS189 3.7 54.6 1.0
SG A:CYS208 3.9 51.4 1.0
OD1 A:ASP124 4.1 47.6 1.0
ND1 A:HIS120 4.1 38.6 1.0
NE2 A:HIS122 4.2 41.9 1.0
CG A:HIS120 4.2 36.6 1.0
CD2 A:HIS122 4.2 39.9 1.0
C04 A:WJZ304 4.2 63.7 0.5
S01 A:WJZ304 4.2 0.0 0.5
CG A:HIS189 4.3 51.8 1.0
CB A:CYS208 4.3 44.1 1.0
OD2 A:ASP124 4.3 52.1 1.0
C05 A:WJZ304 4.5 56.8 0.5
CG2 A:THR190 4.6 40.4 1.0
ND1 A:HIS189 4.6 50.5 1.0
CG A:ASP124 4.6 47.0 1.0
O02 A:WJZ304 4.8 52.6 0.5
CA A:HIS122 4.8 38.5 1.0
O01 A:WJZ304 4.9 54.1 0.5

Zinc binding site 2 out of 4 in 5a5z

Go back to Zinc Binding Sites List in 5a5z
Zinc binding site 2 out of 4 in the Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn303

b:0.6
occ:1.00
 S01 A:WJZ304 2.4 0.0 0.5
OD2 A:ASP124 2.4 52.1 1.0
N01 A:WJZ304 2.8 65.9 0.5
C03 A:WJZ304 2.9 70.9 0.5
NE2 A:HIS250 2.9 58.2 1.0
C04 A:WJZ304 3.0 63.7 0.5
SG A:CYS208 3.1 51.4 1.0
C02 A:WJZ304 3.1 74.1 0.5
ZN A:ZN302 3.1 46.3 1.0
CG A:ASP124 3.3 47.0 1.0
CE1 A:HIS250 3.5 55.2 1.0
O03 A:WJZ304 3.5 69.1 0.5
OD1 A:ASP124 3.6 47.6 1.0
O02 A:WJZ304 3.7 52.6 0.5
C05 A:WJZ304 3.7 56.8 0.5
CD2 A:HIS250 4.1 56.5 1.0
NE2 A:HIS189 4.1 49.5 1.0
CB A:CYS208 4.3 44.1 1.0
CB A:ASP124 4.4 41.4 1.0
C01 A:WJZ304 4.5 71.9 0.5
NE2 A:HIS120 4.5 40.2 1.0
CE1 A:HIS189 4.6 54.6 1.0
ND1 A:HIS122 4.6 42.9 1.0
ND1 A:HIS250 4.7 54.9 1.0
CE1 A:HIS120 4.8 40.9 1.0
O01 A:WJZ304 4.8 54.1 0.5
CB A:HIS122 5.0 40.6 1.0

Zinc binding site 3 out of 4 in 5a5z

Go back to Zinc Binding Sites List in 5a5z
Zinc binding site 3 out of 4 in the Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn302

b:36.4
occ:1.00
 ND1 C:HIS122 2.1 49.1 1.0
NE2 C:HIS189 2.1 44.0 1.0
NE2 C:HIS120 2.2 42.6 1.0
ZN C:ZN303 2.9 82.8 1.0
CD2 C:HIS189 3.0 43.2 1.0
CD2 C:HIS120 3.1 39.8 1.0
CE1 C:HIS122 3.1 41.9 1.0
CG C:HIS122 3.1 42.9 1.0
CE1 C:HIS120 3.2 44.3 1.0
CE1 C:HIS189 3.2 44.5 1.0
CB C:HIS122 3.4 42.2 1.0
SG C:CYS208 3.6 51.9 1.0
CB C:CYS208 4.0 45.6 1.0
OD1 C:ASP124 4.0 45.2 1.0
S01 C:WJZ304 4.1 0.1 0.5
CG C:HIS189 4.2 42.8 1.0
NE2 C:HIS122 4.2 37.9 1.0
CG C:HIS120 4.2 39.3 1.0
ND1 C:HIS189 4.2 42.8 1.0
OD2 C:ASP124 4.2 52.1 1.0
ND1 C:HIS120 4.3 41.9 1.0
CD2 C:HIS122 4.3 41.5 1.0
CG2 C:THR190 4.5 41.1 1.0
CG C:ASP124 4.6 47.7 1.0
O01 C:WJZ304 4.6 53.3 0.5
CA C:HIS122 4.9 40.6 1.0

Zinc binding site 4 out of 4 in 5a5z

Go back to Zinc Binding Sites List in 5a5z
Zinc binding site 4 out of 4 in the Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta- Lactamases: Strategy to Combat Multidrug-Resistant Bacteria within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn303

b:82.8
occ:1.00
 OD2 C:ASP124 2.5 52.1 1.0
S01 C:WJZ304 2.6 0.1 0.5
SG C:CYS208 2.9 51.9 1.0
ZN C:ZN302 2.9 36.4 1.0
NE2 C:HIS250 3.0 56.6 1.0
N01 C:WJZ304 3.1 63.4 0.5
O01 C:WJZ304 3.1 53.3 0.5
CG C:ASP124 3.3 47.7 1.0
OD1 C:ASP124 3.6 45.2 1.0
CE1 C:HIS250 3.7 51.1 1.0
C02 C:WJZ304 3.8 69.0 0.5
C03 C:WJZ304 3.8 64.4 0.5
C05 C:WJZ304 3.9 55.3 0.5
NE2 C:HIS189 3.9 44.0 1.0
C04 C:WJZ304 4.0 57.9 0.5
CB C:CYS208 4.1 45.6 1.0
CE1 C:HIS189 4.1 44.5 1.0
CD2 C:HIS250 4.2 52.4 1.0
NE2 C:HIS120 4.4 42.6 1.0
ND1 C:HIS122 4.5 49.1 1.0
CB C:ASP124 4.6 40.5 1.0
O03 C:WJZ304 4.9 63.0 0.5
CE1 C:HIS120 4.9 44.3 1.0
ND1 C:HIS250 4.9 51.3 1.0
O02 C:WJZ304 5.0 54.0 0.5
CD2 C:HIS189 5.0 43.2 1.0
CB C:HIS122 5.0 42.2 1.0

Reference:

F.M.Klingler, T.A.Wichelhaus, D.Frank, J.Cuesta-Bernal, J.El-Delik, H.F.Muller, H.Sjuts, S.Gottig, A.Koenigs, K.M.Pos, D.Pogoryelov, E.Proschak. Approved Drugs Containing Thiols As Inhibitors of Metallo-Beta-Lactamases: Strategy to Combat Multidrug-Resistant Bacteria. J. Med. Chem. V. 58 3626 2015.
ISSN: ISSN 1520-4804
PubMed: 25815530
DOI: 10.1021/JM501844D
Page generated: Sun Oct 27 12:39:32 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy