Chlorine in PDB 7b02: Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid

Enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid

All present enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid:
1.6.4.5;

Protein crystallography data

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid, PDB code: 7b02 was solved by F.Fata, I.Silvestri, D.L.Williams, F.Angelucci, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.93 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142.834, 102.439, 58.924, 90, 112.81, 90
R / Rfree (%) 13.9 / 17.3

Other elements in 7b02:

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid also contains other interesting chemical elements:

Potassium (K) 1 atom
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid (pdb code 7b02). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid, PDB code: 7b02:

Chlorine binding site 1 out of 1 in 7b02

Go back to Chlorine Binding Sites List in 7b02
Chlorine binding site 1 out of 1 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 4-Hydroxy-7-Methyl-1,8-Naphthyridine-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:22.9
occ:1.00
 NZ A:LYS213 2.5 26.1 0.5
O A:HOH860 2.9 19.7 1.0
NZ A:LYS213 3.2 26.5 0.5
N A:LEU150 3.3 11.8 1.0
CA A:GLY149 3.6 11.0 1.0
CE A:LYS213 3.6 25.9 0.5
CD A:LYS213 3.7 25.5 0.5
CE A:LYS213 3.7 28.1 0.5
CB A:ASN209 3.9 10.4 1.0
C A:GLY149 4.0 9.8 1.0
CB A:LEU150 4.0 12.1 1.0
CD A:LYS213 4.1 25.2 0.5
CA A:LEU150 4.3 11.1 1.0
O A:HOH1165 4.4 20.9 1.0
CG A:LYS213 4.5 21.9 0.5
CG A:ASN209 4.5 10.9 1.0
O A:ASN209 4.6 12.7 1.0
CG A:LYS213 4.6 23.4 0.5
C A:ASN209 4.7 12.3 1.0
CA A:ASN209 4.7 11.3 1.0
O A:HOH873 4.7 16.6 1.0
OH A:TYR223 4.8 15.5 1.0
N A:GLY149 4.9 11.4 1.0
O A:HOH763 5.0 14.2 1.0
OD1 A:ASN209 5.0 11.6 1.0

Reference:

F.Fata, I.Silvestri, M.Ardini, R.Ippoliti, L.Di Leandro, N.Demitri, M.Polentarutti, A.Di Matteo, H.Lyu, G.R.J.Thatcher, P.A.Petukhov, D.L.Williams, F.Angelucci. Probing the Surface of A Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis. 2021.
ISSN: ESSN 2373-8227
PubMed: 33950676
DOI: 10.1021/ACSINFECDIS.0C00909
Page generated: Sat Jul 10 12:33:21 2021

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