Zinc in PDB 7t8h: G93A Mutant of Human SOD1 Bound with MR6-26-2 in P21 Space Group

All present enzymatic activity of G93A Mutant of Human SOD1 Bound with MR6-26-2 in P21 Space Group:
1.15.1.1;

The structure of G93A Mutant of Human SOD1 Bound with MR6-26-2 in P21 Space Group, PDB code: 7t8h 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)	48.30 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.54, 68.478, 49.965, 90, 105.02, 90
R / Rfree (%)	18.6 / 22.4

The binding sites of Zinc atom in the G93A Mutant of Human SOD1 Bound with MR6-26-2 in P21 Space Group (pdb code 7t8h). 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 MR6-26-2 in P21 Space Group, PDB code: 7t8h:
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 MR6-26-2 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 MR6-26-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:11.1 occ:1.00 OD1 A:ASP83 2.0 10.8 1.0 ND1 A:HIS63 2.0 11.9 1.0 ND1 A:HIS80 2.0 10.9 1.0 ND1 A:HIS71 2.0 11.3 1.0 CG A:ASP83 2.7 11.4 1.0 OD2 A:ASP83 2.8 11.1 1.0 CE1 A:HIS80 2.9 11.4 1.0 CE1 A:HIS71 2.9 11.1 1.0 CE1 A:HIS63 2.9 12.6 1.0 HB2 A:HIS80 3.0 10.5 1.0 HE1 A:HIS80 3.0 11.4 1.0 HE1 A:HIS71 3.0 11.3 1.0 CG A:HIS63 3.0 11.7 1.0 CG A:HIS80 3.1 10.9 1.0 HE1 A:HIS63 3.1 12.7 1.0 CG A:HIS71 3.1 12.5 1.0 HA A:HIS71 3.2 13.3 1.0 HB2 A:HIS63 3.2 11.2 1.0 HB3 A:HIS63 3.3 11.2 1.0 HB2 A:HIS71 3.3 12.9 1.0 CB A:HIS63 3.4 11.3 1.0 CB A:HIS80 3.5 10.3 1.0 CB A:HIS71 3.6 12.9 1.0 CA A:HIS71 3.9 13.2 1.0 O A:LYS136 3.9 18.3 1.0 H A:HIS80 3.9 10.7 1.0 H A:GLY72 4.0 12.7 1.0 NE2 A:HIS80 4.0 11.9 1.0 HB3 A:HIS80 4.1 10.5 1.0 NE2 A:HIS71 4.1 11.7 1.0 NE2 A:HIS63 4.1 13.7 1.0 CD2 A:HIS80 4.1 11.1 1.0 CB A:ASP83 4.2 11.2 1.0 CD2 A:HIS63 4.2 13.7 1.0 CD2 A:HIS71 4.2 11.7 1.0 HA A:ASP83 4.3 11.0 1.0 HB3 A:HIS71 4.5 12.9 1.0 HB3 A:ASP83 4.6 11.2 1.0 HA A:THR137 4.6 16.2 1.0 N A:GLY72 4.6 12.6 1.0 N A:HIS80 4.7 10.6 1.0 CA A:ASP83 4.7 10.8 1.0 HB2 A:ASP83 4.7 11.1 1.0 CA A:HIS80 4.7 10.6 1.0 HE2 A:HIS80 4.8 30.0 0.0 C A:HIS71 4.8 13.2 1.0 HD2 A:HIS46 4.8 12.9 1.0 HE2 A:HIS71 4.9 30.0 0.0 O A:HOH380 4.9 17.9 1.0 N A:HIS71 4.9 14.0 1.0 HE2 A:HIS63 4.9 30.0 0.0 C A:LYS136 4.9 18.0 1.0 CA A:HIS63 4.9 10.6 1.0 N A:ASP83 4.9 10.7 1.0 CD2 A:HIS46 5.0 13.4 1.0 O A:GLY72 5.0 13.3 1.0

Zinc binding site 2 out of 4 in the G93A Mutant of Human SOD1 Bound with MR6-26-2 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 MR6-26-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn204 b:32.4 occ:0.40 HE2 A:HIS120 1.2 30.0 0.0 HE2 A:HIS48 1.6 30.0 0.0 NE2 A:HIS120 1.7 12.7 1.0 HD1 A:HIS46 1.8 30.0 0.0 NE2 A:HIS48 2.3 10.9 1.0 CE1 A:HIS120 2.3 12.7 1.0 HE2 A:HIS63 2.3 30.0 0.0 HE1 A:HIS120 2.4 12.5 1.0 HE1 A:HIS48 2.5 10.4 1.0 ND1 A:HIS46 2.5 13.6 1.0 O A:HOH371 2.7 19.6 1.0 CE1 A:HIS48 2.7 10.3 1.0 CD2 A:HIS120 2.8 12.5 1.0 NE2 A:HIS63 2.9 13.7 1.0 HB2 A:HIS46 3.2 11.0 1.0 HD2 A:HIS120 3.2 12.2 1.0 HD2 A:HIS63 3.2 13.1 1.0 O A:HOH395 3.3 21.2 1.0 CE1 A:HIS46 3.4 14.1 1.0 CD2 A:HIS63 3.4 13.7 1.0 ND1 A:HIS120 3.4 11.9 1.0 HE1 A:HIS46 3.4 13.6 1.0 CG A:HIS46 3.5 11.8 1.0 CD2 A:HIS48 3.6 10.1 1.0 CG A:HIS120 3.6 11.3 1.0 CB A:HIS46 3.8 11.1 1.0 ND1 A:HIS48 4.0 9.9 1.0 HB A:VAL118 4.0 10.1 1.0 HD2 A:HIS48 4.0 10.2 1.0 HD1 A:HIS120 4.1 30.0 0.0 CE1 A:HIS63 4.1 12.6 1.0 HG11 A:VAL118 4.2 10.4 1.0 HB3 A:HIS46 4.3 11.0 1.0 O A:HOH312 4.4 23.3 1.0 CG A:HIS48 4.4 9.8 1.0 HE1 A:HIS63 4.5 12.7 1.0 HG12 A:VAL118 4.5 10.3 1.0 NE2 A:HIS46 4.5 12.9 1.0 HB3 A:ALA140 4.6 14.4 1.0 HG2 A:ARG143 4.6 13.6 1.0 CD2 A:HIS46 4.6 13.4 1.0 HD1 A:HIS48 4.6 30.0 0.0 CG A:HIS63 4.6 11.7 1.0 CG1 A:VAL118 4.7 10.5 1.0 CB A:VAL118 4.8 10.0 1.0 HE A:ARG143 4.8 13.8 1.0 ND1 A:HIS63 5.0 11.9 1.0 HH21 A:ARG143 5.0 13.9 1.0 H A:HIS46 5.0 9.8 1.0

Zinc binding site 3 out of 4 in the G93A Mutant of Human SOD1 Bound with MR6-26-2 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 MR6-26-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn201 b:11.0 occ:1.00 OD1 F:ASP83 2.0 11.3 1.0 ND1 F:HIS63 2.0 11.4 1.0 ND1 F:HIS71 2.0 10.7 1.0 ND1 F:HIS80 2.0 11.5 1.0 CG F:ASP83 2.7 11.1 1.0 OD2 F:ASP83 2.8 10.9 1.0 CE1 F:HIS71 2.9 11.8 1.0 CE1 F:HIS80 2.9 12.2 1.0 CE1 F:HIS63 2.9 11.8 1.0 HB2 F:HIS80 3.0 11.2 1.0 HE1 F:HIS71 3.0 11.4 1.0 CG F:HIS63 3.0 11.5 1.0 HE1 F:HIS80 3.1 12.2 1.0 CG F:HIS80 3.1 11.6 1.0 HE1 F:HIS63 3.1 11.9 1.0 CG F:HIS71 3.1 12.0 1.0 HA F:HIS71 3.2 12.9 1.0 HB2 F:HIS63 3.2 11.3 1.0 HB2 F:HIS71 3.3 12.2 1.0 HB3 F:HIS63 3.3 11.3 1.0 CB F:HIS63 3.4 11.3 1.0 CB F:HIS80 3.5 11.0 1.0 CB F:HIS71 3.6 12.0 1.0 CA F:HIS71 3.9 12.7 1.0 O F:LYS136 3.9 17.6 1.0 H F:HIS80 3.9 11.3 1.0 H F:GLY72 4.0 13.4 1.0 HB3 F:HIS80 4.0 11.2 1.0 NE2 F:HIS80 4.1 12.9 1.0 NE2 F:HIS63 4.1 12.5 1.0 NE2 F:HIS71 4.1 11.2 1.0 CD2 F:HIS63 4.1 12.8 1.0 CD2 F:HIS80 4.2 11.8 1.0 CB F:ASP83 4.2 11.4 1.0 CD2 F:HIS71 4.2 11.4 1.0 HA F:ASP83 4.3 11.4 1.0 HB3 F:HIS71 4.5 12.2 1.0 HB3 F:ASP83 4.6 11.3 1.0 HA F:THR137 4.6 15.5 1.0 N F:GLY72 4.7 13.1 1.0 N F:HIS80 4.7 11.1 1.0 CA F:ASP83 4.7 11.2 1.0 CA F:HIS80 4.7 11.1 1.0 HB2 F:ASP83 4.7 11.3 1.0 C F:HIS71 4.8 13.8 1.0 HD2 F:HIS46 4.8 13.7 1.0 HE2 F:HIS80 4.8 30.0 0.0 HE2 F:HIS63 4.9 30.0 0.0 HE2 F:HIS71 4.9 30.0 0.0 N F:HIS71 4.9 13.6 1.0 C F:LYS136 4.9 17.7 1.0 O F:HOH372 4.9 16.8 1.0 CA F:HIS63 4.9 11.0 1.0 N F:ASP83 4.9 11.4 1.0 CD2 F:HIS46 5.0 13.9 1.0

Zinc binding site 4 out of 4 in the G93A Mutant of Human SOD1 Bound with MR6-26-2 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 MR6-26-2 in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn203 b:20.2 occ:0.20 NE2 F:HIS120 1.7 14.8 1.0 HE2 F:HIS48 1.7 30.0 0.0 ND1 F:HIS46 2.3 15.1 1.0 NE2 F:HIS48 2.3 10.5 1.0 HE2 F:HIS63 2.4 30.0 0.0 CE1 F:HIS120 2.4 14.9 1.0 CD2 F:HIS120 2.7 14.5 1.0 HE1 F:HIS120 2.7 14.5 1.0 HE1 F:HIS48 2.8 10.4 1.0 O F:HOH349 2.8 17.6 1.0 CE1 F:HIS48 2.9 10.5 1.0 NE2 F:HIS63 2.9 12.5 1.0 HB2 F:HIS46 3.0 11.6 1.0 HD2 F:HIS120 3.0 14.2 1.0 CE1 F:HIS46 3.2 14.3 1.0 HD2 F:HIS63 3.2 12.3 1.0 CG F:HIS46 3.3 13.3 1.0 HE1 F:HIS46 3.3 14.2 1.0 CD2 F:HIS63 3.4 12.8 1.0 ND1 F:HIS120 3.5 13.4 1.0 CD2 F:HIS48 3.5 10.4 1.0 O F:HOH392 3.6 21.7 1.0 CG F:HIS120 3.6 13.0 1.0 CB F:HIS46 3.6 11.5 1.0 HB F:VAL118 3.9 9.6 1.0 HD2 F:HIS48 3.9 10.3 1.0 HB3 F:HIS46 4.0 11.6 1.0 CE1 F:HIS63 4.0 11.8 1.0 ND1 F:HIS48 4.1 10.1 1.0 HG11 F:VAL118 4.2 9.7 1.0 HD1 F:HIS120 4.2 30.0 0.0 NE2 F:HIS46 4.3 13.5 1.0 CD2 F:HIS46 4.3 13.9 1.0 HE1 F:HIS63 4.4 11.9 1.0 CG F:HIS48 4.5 9.9 1.0 HB3 F:ALA140 4.5 14.1 1.0 O F:HOH310 4.6 20.6 1.0 HG12 F:VAL118 4.6 9.7 1.0 CG F:HIS63 4.6 11.5 1.0 CG1 F:VAL118 4.7 9.8 1.0 CB F:VAL118 4.7 9.5 1.0 H F:HIS46 4.8 10.3 1.0 HD1 F:HIS48 4.8 30.0 0.0 HG2 F:ARG143 4.8 13.8 1.0 CA F:HIS46 4.8 10.3 1.0 ND1 F:HIS63 4.9 11.4 1.0 N F:HIS46 5.0 10.2 1.0 CB F:HIS120 5.0 12.4 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.