Zinc in PDB 2wz6: G93A SOD1 Mutant Complexed with Quinazoline.

All present enzymatic activity of G93A SOD1 Mutant Complexed with Quinazoline.:
1.15.1.1;

The structure of G93A SOD1 Mutant Complexed with Quinazoline., PDB code: 2wz6 was solved by S.V.Antonyuk, R.W.Strange, S.S.Hasnain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.85 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.996, 68.025, 50.633, 90.00, 105.88, 90.00
R / Rfree (%)	19.5 / 24.8

The structure of G93A SOD1 Mutant Complexed with Quinazoline. also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Copper	(Cu)	2 atoms

The binding sites of Zinc atom in the G93A SOD1 Mutant Complexed with Quinazoline. (pdb code 2wz6). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the G93A SOD1 Mutant Complexed with Quinazoline., PDB code: 2wz6:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the G93A SOD1 Mutant Complexed with Quinazoline.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of G93A SOD1 Mutant Complexed with Quinazoline. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:10.5 occ:0.30 CU A:CU202 1.1 13.8 0.3 NE2 A:HIS120 1.7 13.0 1.0 O3 A:SO4205 2.0 7.7 0.3 NE2 A:HIS48 2.2 9.0 1.0 CE1 A:HIS120 2.4 14.8 1.0 ND1 A:HIS46 2.5 15.0 1.0 CE1 A:HIS48 2.7 10.8 1.0 CD2 A:HIS120 2.9 11.2 1.0 S A:SO4205 3.2 9.4 0.3 NE2 A:HIS63 3.2 14.4 1.0 O A:HOH306 3.2 15.5 0.5 CE1 A:HIS46 3.3 14.3 1.0 O1 A:SO4205 3.4 12.9 0.3 CD2 A:HIS48 3.5 9.8 1.0 ND1 A:HIS120 3.5 14.8 1.0 CG A:HIS46 3.6 12.9 1.0 CD2 A:HIS63 3.7 12.2 1.0 CG A:HIS120 3.8 11.1 1.0 CB A:HIS46 4.0 8.8 1.0 O4 A:SO4205 4.0 10.9 0.3 ND1 A:HIS48 4.0 9.6 1.0 O2 A:SO4205 4.1 14.2 0.3 CE1 A:HIS63 4.4 12.7 1.0 CG A:HIS48 4.4 8.4 1.0 O A:HOH301 4.4 10.1 0.5 CG1 A:VAL118 4.5 10.8 1.0 NE2 A:HIS46 4.5 14.4 1.0 CB A:VAL118 4.6 9.3 1.0 CD2 A:HIS46 4.7 14.8 1.0 CG A:HIS63 4.9 10.4 1.0 NE A:ARG143 5.0 13.3 1.0 O A:HOH302 5.0 6.8 0.5

Zinc binding site 2 out of 4 in the G93A SOD1 Mutant Complexed with Quinazoline.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of G93A SOD1 Mutant Complexed with Quinazoline. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn203 b:10.5 occ:1.00 OD1 A:ASP83 1.9 11.9 1.0 ND1 A:HIS80 2.0 11.7 1.0 ND1 A:HIS63 2.1 11.9 1.0 ND1 A:HIS71 2.1 8.4 1.0 CG A:ASP83 2.7 12.8 1.0 OD2 A:ASP83 2.8 10.3 1.0 CE1 A:HIS80 2.9 9.2 1.0 CE1 A:HIS71 2.9 10.6 1.0 CE1 A:HIS63 3.0 12.7 1.0 CG A:HIS80 3.1 9.6 1.0 CG A:HIS63 3.1 10.4 1.0 CG A:HIS71 3.2 13.5 1.0 CB A:HIS63 3.5 10.0 1.0 CB A:HIS80 3.6 9.8 1.0 CB A:HIS71 3.7 11.2 1.0 CA A:HIS71 4.0 11.7 1.0 O A:LYS136 4.0 18.2 1.0 NE2 A:HIS80 4.0 11.8 1.0 NE2 A:HIS71 4.1 11.9 1.0 NE2 A:HIS63 4.1 14.4 1.0 CD2 A:HIS80 4.1 11.5 1.0 CB A:ASP83 4.2 10.7 1.0 CD2 A:HIS63 4.2 12.2 1.0 CD2 A:HIS71 4.2 14.5 1.0 N A:HIS80 4.7 9.5 1.0 N A:GLY72 4.7 13.0 1.0 CA A:ASP83 4.7 10.3 1.0 CA A:HIS80 4.8 9.5 1.0 C A:HIS71 4.9 12.7 1.0 N A:HIS71 4.9 12.4 1.0 N A:ASP83 4.9 10.2 1.0 C A:LYS136 5.0 17.6 1.0

Zinc binding site 3 out of 4 in the G93A SOD1 Mutant Complexed with Quinazoline.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of G93A SOD1 Mutant Complexed with Quinazoline. within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn203 b:6.3 occ:0.25 CU F:CU202 1.1 11.5 0.3 NE2 F:HIS120 1.8 13.3 1.0 O2 F:SO4201 1.9 6.4 0.2 O F:HOH301 2.0 12.2 0.5 NE2 F:HIS48 2.1 10.3 1.0 CE1 F:HIS120 2.6 12.9 1.0 ND1 F:HIS46 2.6 13.2 1.0 CE1 F:HIS48 2.7 11.8 1.0 CD2 F:HIS120 3.0 10.5 1.0 O F:HOH313 3.1 17.6 0.5 S F:SO4201 3.2 5.9 0.2 NE2 F:HIS63 3.2 14.4 1.0 CE1 F:HIS46 3.3 13.3 1.0 CD2 F:HIS48 3.4 10.9 1.0 O4 F:SO4201 3.5 6.0 0.2 CD2 F:HIS63 3.6 12.8 1.0 CG F:HIS46 3.6 10.5 1.0 ND1 F:HIS120 3.7 11.5 1.0 O1 F:SO4201 3.9 8.7 0.2 CG F:HIS120 3.9 11.3 1.0 ND1 F:HIS48 4.0 9.8 1.0 CB F:HIS46 4.0 9.4 1.0 O3 F:SO4201 4.2 10.2 0.2 CE1 F:HIS63 4.3 13.3 1.0 CG F:HIS48 4.3 8.4 1.0 O F:HOH302 4.3 11.7 0.5 NE2 F:HIS46 4.5 12.2 1.0 CG1 F:VAL118 4.6 10.2 1.0 CD2 F:HIS46 4.7 13.2 1.0 CB F:VAL118 4.7 7.9 1.0 CG F:HIS63 4.8 11.4 1.0 O F:HOH303 4.8 22.4 1.0

Zinc binding site 4 out of 4 in the G93A SOD1 Mutant Complexed with Quinazoline.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of G93A SOD1 Mutant Complexed with Quinazoline. within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn204 b:10.3 occ:1.00 OD1 F:ASP83 2.0 10.5 1.0 ND1 F:HIS80 2.0 11.7 1.0 ND1 F:HIS63 2.0 12.8 1.0 ND1 F:HIS71 2.1 9.3 1.0 CG F:ASP83 2.7 11.0 1.0 OD2 F:ASP83 2.8 9.3 1.0 CE1 F:HIS80 2.9 12.2 1.0 CE1 F:HIS71 2.9 9.7 1.0 CE1 F:HIS63 2.9 13.3 1.0 CG F:HIS63 3.1 11.4 1.0 CG F:HIS80 3.1 10.2 1.0 CG F:HIS71 3.2 13.0 1.0 CB F:HIS63 3.5 10.6 1.0 CB F:HIS80 3.6 9.0 1.0 CB F:HIS71 3.7 11.8 1.0 O F:LYS136 3.9 19.5 1.0 CA F:HIS71 4.0 11.4 1.0 NE2 F:HIS80 4.0 14.5 1.0 NE2 F:HIS71 4.1 11.2 1.0 NE2 F:HIS63 4.1 14.4 1.0 CD2 F:HIS80 4.1 13.1 1.0 CD2 F:HIS63 4.2 12.8 1.0 CB F:ASP83 4.2 10.2 1.0 CD2 F:HIS71 4.2 11.9 1.0 N F:HIS80 4.7 9.8 1.0 N F:GLY72 4.7 11.5 1.0 CA F:ASP83 4.7 10.2 1.0 CA F:HIS80 4.8 9.1 1.0 C F:LYS136 4.9 18.7 1.0 C F:HIS71 4.9 12.1 1.0 N F:ASP83 4.9 10.2 1.0 N F:HIS71 5.0 12.2 1.0 O F:HOH437 5.0 18.5 1.0 CA F:HIS63 5.0 9.2 1.0

S.Antonyuk, R.W.Strange, S.S.Hasnain. Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights For Lead Optimization. J.Med.Chem. V. 53 1402 2010.
ISSN: ISSN 0022-2623
PubMed: 20067275
DOI: 10.1021/JM9017948