Zinc in PDB 7t8g: G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group

All present enzymatic activity of G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group:
1.15.1.1;

The structure of G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group, PDB code: 7t8g was solved by K.Amporndanai, S.S.Hasnain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.28 / 1.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.84, 67.79, 51.16, 90, 106.29, 90
R / Rfree (%)	18.9 / 20.2

The binding sites of Zinc atom in the G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group (pdb code 7t8g). 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 Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group, PDB code: 7t8g:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:15.8 occ:1.00 OD1 A:ASP83 1.9 16.5 1.0 ND1 A:HIS80 2.0 17.9 1.0 ND1 A:HIS63 2.0 15.5 1.0 ND1 A:HIS71 2.0 16.6 1.0 CG A:ASP83 2.7 16.9 1.0 OD2 A:ASP83 2.8 17.2 1.0 CE1 A:HIS80 2.9 17.4 1.0 CE1 A:HIS71 2.9 17.7 1.0 CE1 A:HIS63 2.9 17.2 1.0 CG A:HIS63 3.1 15.5 1.0 CG A:HIS80 3.1 17.6 1.0 CG A:HIS71 3.2 19.0 1.0 CB A:HIS63 3.5 15.3 1.0 CB A:HIS80 3.5 16.4 1.0 CB A:HIS71 3.6 18.8 1.0 CA A:HIS71 3.9 19.9 1.0 O A:LYS136 3.9 27.5 1.0 NE2 A:HIS80 4.0 18.3 1.0 NE2 A:HIS71 4.1 17.9 1.0 NE2 A:HIS63 4.1 18.1 1.0 CB A:ASP83 4.1 15.9 1.0 CD2 A:HIS80 4.1 17.6 1.0 CD2 A:HIS63 4.2 18.2 1.0 CD2 A:HIS71 4.2 18.3 1.0 N A:HIS80 4.7 16.4 1.0 CA A:ASP83 4.7 15.1 1.0 CA A:HIS80 4.7 16.1 1.0 N A:GLY72 4.8 20.5 1.0 N A:HIS71 4.8 20.3 1.0 C A:HIS71 4.8 20.4 1.0 N A:ASP83 4.9 15.1 1.0 C A:LYS136 4.9 26.8 1.0 CA A:HIS63 5.0 14.1 1.0

Zinc binding site 2 out of 4 in the G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn203 b:14.6 occ:0.60 NE2 A:HIS120 1.8 17.6 1.0 O3 A:SO4205 2.0 17.8 0.6 NE2 A:HIS48 2.1 13.8 1.0 ND1 A:HIS46 2.2 18.2 1.0 CE1 A:HIS120 2.7 18.1 1.0 CE1 A:HIS48 2.8 14.4 1.0 CD2 A:HIS120 2.9 16.4 1.0 CE1 A:HIS46 3.1 17.8 1.0 CD2 A:HIS48 3.2 13.2 1.0 S A:SO4205 3.3 18.3 0.6 CG A:HIS46 3.3 15.5 1.0 NE2 A:HIS63 3.4 18.1 1.0 O2 A:SO4205 3.5 17.8 0.6 CB A:HIS46 3.6 14.9 1.0 ND1 A:HIS120 3.8 17.6 1.0 CD2 A:HIS63 3.8 18.2 1.0 CG A:HIS120 3.9 16.8 1.0 ND1 A:HIS48 4.0 13.3 1.0 O1 A:SO4205 4.1 20.8 0.6 O4 A:SO4205 4.2 20.4 0.6 CG A:HIS48 4.2 12.6 1.0 NE2 A:HIS46 4.3 18.1 1.0 CD2 A:HIS46 4.4 17.6 1.0 CE1 A:HIS63 4.4 17.2 1.0 O A:HOH302 4.5 28.6 1.0 CG1 A:VAL118 4.5 13.8 1.0 CB A:VAL118 4.6 13.1 1.0 CA A:HIS46 4.9 13.0 1.0 CG A:HIS63 5.0 15.5 1.0 NE A:ARG143 5.0 17.7 1.0

Zinc binding site 3 out of 4 in the G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn202 b:13.3 occ:1.00 OD1 F:ASP83 1.9 12.6 1.0 ND1 F:HIS80 2.0 13.8 1.0 ND1 F:HIS63 2.0 15.0 1.0 ND1 F:HIS71 2.0 13.9 1.0 CG F:ASP83 2.7 12.7 1.0 OD2 F:ASP83 2.8 13.0 1.0 CE1 F:HIS71 2.9 14.4 1.0 CE1 F:HIS80 2.9 14.6 1.0 CE1 F:HIS63 2.9 17.1 1.0 CG F:HIS80 3.0 13.6 1.0 CG F:HIS63 3.1 15.3 1.0 CG F:HIS71 3.2 14.0 1.0 CB F:HIS63 3.5 14.7 1.0 CB F:HIS80 3.5 12.6 1.0 CB F:HIS71 3.7 14.4 1.0 CA F:HIS71 3.9 15.0 1.0 NE2 F:HIS80 4.0 15.5 1.0 O F:LYS136 4.1 20.4 1.0 NE2 F:HIS71 4.1 14.5 1.0 NE2 F:HIS63 4.1 18.7 1.0 CD2 F:HIS80 4.1 14.9 1.0 CB F:ASP83 4.1 13.2 1.0 CD2 F:HIS63 4.2 17.8 1.0 CD2 F:HIS71 4.2 14.0 1.0 N F:HIS80 4.6 13.4 1.0 CA F:ASP83 4.7 13.3 1.0 CA F:HIS80 4.7 13.3 1.0 N F:GLY72 4.7 15.6 1.0 C F:HIS71 4.9 15.8 1.0 N F:ASP83 4.9 12.9 1.0 N F:HIS71 4.9 16.1 1.0 CA F:HIS63 5.0 14.2 1.0

Zinc binding site 4 out of 4 in the G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of G93A Mutant of Human SOD1 Bound with MR6-8-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn203 b:14.0 occ:0.60 NE2 F:HIS120 1.9 14.9 1.0 O2 F:SO4205 2.0 15.4 0.5 NE2 F:HIS48 2.0 14.5 1.0 ND1 F:HIS46 2.2 16.9 1.0 CE1 F:HIS120 2.7 14.5 1.0 CE1 F:HIS48 2.8 14.5 1.0 CD2 F:HIS120 3.0 13.9 1.0 CE1 F:HIS46 3.1 17.3 1.0 CD2 F:HIS48 3.2 14.7 1.0 S F:SO4205 3.2 15.5 0.5 CG F:HIS46 3.3 14.4 1.0 NE2 F:HIS63 3.3 18.7 1.0 O4 F:SO4205 3.5 15.7 0.5 CB F:HIS46 3.6 13.4 1.0 CD2 F:HIS63 3.8 17.8 1.0 ND1 F:HIS120 3.8 16.1 1.0 CG F:HIS120 4.0 14.3 1.0 ND1 F:HIS48 4.0 13.5 1.0 O1 F:SO4205 4.0 16.5 0.5 O3 F:SO4205 4.2 18.9 0.5 CG F:HIS48 4.2 12.9 1.0 NE2 F:HIS46 4.3 16.9 1.0 CE1 F:HIS63 4.4 17.1 1.0 CD2 F:HIS46 4.4 16.2 1.0 O F:HOH303 4.5 25.0 1.0 CG1 F:VAL118 4.5 12.8 1.0 CB F:VAL118 4.6 11.9 1.0 CG F:HIS63 4.9 15.3 1.0 CA F:HIS46 5.0 11.8 1.0 NE F:ARG143 5.0 16.0 1.0

K.Amporndanai, S.Watanabe, R.Awais, C.Latham, P.M.O Neill, K.Yamanaka, S.S.Hasnain. Disease Onset and Its Course Are Delayed By on-Target Cellular SOD1 Engagement of Organo-Selenium Drug Compounds For Amyotrophic Lateral Sclerosis To Be Published.