Zinc in PDB 3qj5: S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022

All present enzymatic activity of S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022:
1.1.1.1; 1.1.1.284;

The structure of S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022, PDB code: 3qj5 was solved by L.Chun, H.Kim, X.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.09 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.858, 78.858, 310.078, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21

The structure of S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022 also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Zinc atom in the S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022 (pdb code 3qj5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022, PDB code: 3qj5:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn375 b:21.3 occ:1.00 SG A:CYS102 2.3 20.3 1.0 SG A:CYS110 2.3 20.1 1.0 SG A:CYS96 2.3 21.4 1.0 SG A:CYS99 2.4 21.4 1.0 CB A:CYS110 3.2 19.8 1.0 CB A:CYS96 3.4 20.9 1.0 CB A:CYS102 3.4 20.7 1.0 CB A:CYS99 3.5 22.3 1.0 N A:CYS96 3.5 20.4 1.0 CA A:CYS110 3.6 19.9 1.0 N A:CYS99 3.9 22.9 1.0 CA A:CYS96 3.9 21.1 1.0 N A:GLY97 3.9 22.0 1.0 N A:GLN111 4.1 21.1 1.0 N A:CYS102 4.2 21.0 1.0 CA A:CYS99 4.2 22.4 1.0 C A:CYS110 4.3 20.4 1.0 C A:CYS96 4.3 21.6 1.0 CA A:CYS102 4.4 20.9 1.0 N A:GLU98 4.4 23.4 1.0 N A:LYS112 4.6 22.7 1.0 C A:GLN95 4.6 19.8 1.0 CB A:LYS112 4.6 23.3 1.0 N A:CYS110 4.8 19.3 1.0 CA A:GLN95 4.9 19.3 1.0 C A:CYS99 4.9 22.3 1.0 CA A:GLY97 4.9 22.5 1.0 O A:CYS99 4.9 22.0 1.0

Zinc binding site 2 out of 4 in the S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn376 b:27.5 occ:1.00 N5 A:022374 2.1 23.1 1.0 NE2 A:HIS66 2.1 18.4 1.0 SG A:CYS173 2.3 19.7 1.0 SG A:CYS44 2.4 23.6 1.0 C1 A:022374 3.0 23.2 1.0 CE1 A:HIS66 3.1 18.5 1.0 CD2 A:HIS66 3.1 17.5 1.0 C4 A:022374 3.1 22.2 1.0 CB A:CYS44 3.3 23.7 1.0 CB A:CYS173 3.4 17.6 1.0 O A:HOH609 3.9 27.6 1.0 N2 A:022374 4.1 23.9 1.0 C5N A:NAD500 4.1 16.4 1.0 ND1 A:HIS66 4.2 16.8 1.0 CG2 A:THR46 4.2 24.1 1.0 CG A:HIS66 4.2 18.1 1.0 C3 A:022374 4.2 23.0 1.0 NH2 A:ARG368 4.5 20.5 1.0 CG A:GLU67 4.5 22.9 1.0 C6N A:NAD500 4.6 16.8 1.0 OE1 A:GLU67 4.6 26.9 1.0 CD A:GLU67 4.7 23.9 1.0 CA A:CYS44 4.8 23.8 1.0 CA A:CYS173 4.8 17.4 1.0 OH A:TYR92 4.9 18.4 1.0 C4N A:NAD500 5.0 16.9 1.0 CE1 A:TYR92 5.0 18.3 1.0

Zinc binding site 3 out of 4 in the S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn375 b:17.6 occ:1.00 SG B:CYS99 2.3 16.6 1.0 SG B:CYS102 2.3 16.2 1.0 SG B:CYS110 2.4 15.0 1.0 SG B:CYS96 2.4 16.3 1.0 CB B:CYS110 3.2 15.7 1.0 CB B:CYS102 3.4 15.8 1.0 CB B:CYS99 3.4 18.2 1.0 CB B:CYS96 3.4 16.5 1.0 N B:CYS96 3.5 16.2 1.0 CA B:CYS110 3.6 15.8 1.0 N B:CYS99 3.8 19.1 1.0 CA B:CYS96 3.9 17.0 1.0 N B:GLY97 3.9 18.3 1.0 N B:GLN111 4.1 17.0 1.0 CA B:CYS99 4.1 18.4 1.0 N B:CYS102 4.2 15.6 1.0 C B:CYS110 4.3 16.3 1.0 C B:CYS96 4.3 17.6 1.0 CA B:CYS102 4.3 15.8 1.0 CB B:LYS112 4.4 18.7 1.0 N B:GLU98 4.4 20.2 1.0 N B:LYS112 4.5 17.8 1.0 C B:GLN95 4.6 15.8 1.0 C B:CYS99 4.8 18.1 1.0 N B:CYS110 4.8 15.4 1.0 CA B:GLN95 4.9 15.3 1.0 O B:CYS99 4.9 17.9 1.0 CA B:GLY97 4.9 19.1 1.0 C B:GLU98 5.0 20.3 1.0

Zinc binding site 4 out of 4 in the S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of S-Nitrosoglutathione Reductase (Gsnor) in Complex with N6022 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn376 b:19.2 occ:1.00 N5 B:022377 2.1 16.8 1.0 NE2 B:HIS66 2.1 14.9 1.0 SG B:CYS173 2.3 16.4 1.0 SG B:CYS44 2.4 18.7 1.0 C1 B:022377 3.0 16.3 1.0 CD2 B:HIS66 3.1 14.4 1.0 CE1 B:HIS66 3.1 14.9 1.0 C4 B:022377 3.2 16.2 1.0 CB B:CYS44 3.4 18.4 1.0 CB B:CYS173 3.4 15.0 1.0 C5N B:NAD374 4.0 13.2 1.0 N2 B:022377 4.1 17.7 1.0 CG2 B:THR46 4.1 16.7 1.0 O B:HOH498 4.2 22.1 1.0 ND1 B:HIS66 4.2 14.1 1.0 CG B:HIS66 4.2 14.5 1.0 C3 B:022377 4.3 16.8 1.0 C6N B:NAD374 4.4 14.0 1.0 C4N B:NAD374 4.7 13.4 1.0 OH B:TYR92 4.8 14.2 1.0 CA B:CYS173 4.8 15.0 1.0 NH2 B:ARG368 4.8 19.1 1.0 CA B:CYS44 4.8 18.3 1.0 CE1 B:TYR92 4.9 14.3 1.0 CG B:GLU67 4.9 18.8 1.0 OE2 B:GLU67 4.9 22.3 1.0

X.Sun, J.W.Wasley, J.Qiu, J.P.Blonder, A.M.Stout, L.S.Green, S.A.Strong, D.B.Colagiovanni, J.P.Richards, S.C.Mutka, L.Chun, G.J.Rosenthal. Discovery of S-Nitrosoglutathione Reductase Inhibitors: Potential Agents For the Treatment of Asthma and Other Inflammatory Diseases. Acs Med Chem Lett V. 2 402 2011.
ISSN: ISSN 1948-5875
PubMed: 24900320
DOI: 10.1021/ML200045S