Zinc in PDB 7t8f: G93A Mutant of Human SOD1 Bound with Ebselen in P21 Space Group

All present enzymatic activity of G93A Mutant of Human SOD1 Bound with Ebselen in P21 Space Group:
1.15.1.1;

The structure of G93A Mutant of Human SOD1 Bound with Ebselen in P21 Space Group, PDB code: 7t8f 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)	48.61 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.672, 67.989, 50.422, 90, 105.61, 90
R / Rfree (%)	20.3 / 22.5

The binding sites of Zinc atom in the G93A Mutant of Human SOD1 Bound with Ebselen in P21 Space Group (pdb code 7t8f). 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 Ebselen in P21 Space Group, PDB code: 7t8f:
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 Ebselen 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 Ebselen in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:9.5 occ:1.00 OD1 A:ASP83 2.0 10.4 1.0 ND1 A:HIS63 2.0 9.8 1.0 ND1 A:HIS80 2.0 9.4 1.0 ND1 A:HIS71 2.0 9.9 1.0 CG A:ASP83 2.7 9.7 1.0 OD2 A:ASP83 2.8 9.9 1.0 CE1 A:HIS71 2.9 10.3 1.0 CE1 A:HIS80 2.9 9.4 1.0 HB2 A:HIS80 3.0 9.0 1.0 HE1 A:HIS71 3.0 10.2 1.0 CE1 A:HIS63 3.0 11.3 1.0 CG A:HIS63 3.0 10.7 1.0 HE1 A:HIS80 3.0 9.6 1.0 CG A:HIS80 3.1 9.5 1.0 CG A:HIS71 3.2 11.1 1.0 HB3 A:HIS63 3.2 10.1 1.0 HA A:HIS71 3.2 11.4 1.0 HE1 A:HIS63 3.2 11.3 1.0 HB2 A:HIS63 3.3 10.1 1.0 HB2 A:HIS71 3.3 10.9 1.0 CB A:HIS63 3.4 10.1 1.0 CB A:HIS80 3.5 8.7 1.0 CB A:HIS71 3.6 10.6 1.0 O A:LYS136 3.9 15.2 1.0 CA A:HIS71 3.9 11.4 1.0 H A:HIS80 3.9 9.8 1.0 HB3 A:HIS80 4.0 9.0 1.0 NE2 A:HIS80 4.0 10.2 1.0 H A:GLY72 4.1 11.7 1.0 NE2 A:HIS71 4.1 10.5 1.0 NE2 A:HIS63 4.1 12.9 1.0 CD2 A:HIS63 4.1 12.2 1.0 CD2 A:HIS80 4.1 9.9 1.0 CB A:ASP83 4.2 9.6 1.0 CD2 A:HIS71 4.2 10.2 1.0 HA A:ASP83 4.3 9.7 1.0 HB3 A:HIS71 4.5 10.9 1.0 HB3 A:ASP83 4.5 9.6 1.0 HA A:THR137 4.6 14.0 1.0 N A:HIS80 4.7 9.7 1.0 CA A:ASP83 4.7 9.6 1.0 N A:GLY72 4.7 11.4 1.0 CA A:HIS80 4.7 9.1 1.0 HB2 A:ASP83 4.7 9.6 1.0 HE2 A:HIS80 4.8 30.0 0.0 HE2 A:HIS71 4.8 30.0 0.0 C A:HIS71 4.8 12.0 1.0 C A:LYS136 4.9 16.2 1.0 O A:HOH381 4.9 16.2 1.0 N A:HIS71 4.9 11.6 1.0 HE2 A:HIS63 4.9 30.0 0.0 CA A:HIS63 4.9 9.6 1.0 N A:ASP83 4.9 9.6 1.0 HD2 A:HIS46 4.9 13.2 1.0

Zinc binding site 2 out of 4 in the G93A Mutant of Human SOD1 Bound with Ebselen 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 Ebselen in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn204 b:18.1 occ:0.60 NE2 A:HIS120 1.6 13.5 1.0 NE2 A:HIS48 2.1 10.9 1.0 CE1 A:HIS120 2.3 13.9 1.0 HE2 A:HIS63 2.5 30.0 0.0 HE1 A:HIS120 2.5 13.5 1.0 ND1 A:HIS46 2.5 14.5 1.0 HE1 A:HIS48 2.6 10.4 1.0 CD2 A:HIS120 2.7 12.9 1.0 CE1 A:HIS48 2.7 10.7 1.0 O A:HOH345 2.9 16.2 1.0 HD2 A:HIS120 3.1 13.0 1.0 NE2 A:HIS63 3.1 12.9 1.0 HB2 A:HIS46 3.2 10.9 1.0 O A:HOH403 3.3 18.9 1.0 CD2 A:HIS48 3.4 10.5 1.0 CE1 A:HIS46 3.4 14.6 1.0 HD2 A:HIS63 3.4 11.9 1.0 ND1 A:HIS120 3.4 12.8 1.0 HE1 A:HIS46 3.5 14.4 1.0 CG A:HIS46 3.6 12.5 1.0 CD2 A:HIS63 3.6 12.2 1.0 CG A:HIS120 3.6 12.7 1.0 HD2 A:HIS48 3.8 10.3 1.0 HB A:VAL118 3.8 8.0 1.0 CB A:HIS46 3.8 10.9 1.0 ND1 A:HIS48 3.9 9.5 1.0 HG11 A:VAL118 4.0 8.2 1.0 HD1 A:HIS120 4.1 30.0 0.0 HB3 A:HIS46 4.3 10.9 1.0 CE1 A:HIS63 4.3 11.3 1.0 CG A:HIS48 4.3 9.6 1.0 O A:HOH359 4.4 18.2 1.0 HG2 A:ARG143 4.4 12.4 1.0 HG12 A:VAL118 4.4 8.2 1.0 CG1 A:VAL118 4.5 8.2 1.0 NE2 A:HIS46 4.6 14.2 1.0 CB A:VAL118 4.6 8.0 1.0 HE1 A:HIS63 4.6 11.3 1.0 HB3 A:ALA140 4.6 14.8 1.0 HD1 A:HIS48 4.6 30.0 0.0 CD2 A:HIS46 4.6 13.1 1.0 HE A:ARG143 4.7 12.1 1.0 HG22 A:VAL118 4.7 7.9 1.0 CG A:HIS63 4.8 10.7 1.0 H A:HIS46 4.9 9.5 1.0 HH21 A:ARG143 4.9 11.8 1.0

Zinc binding site 3 out of 4 in the G93A Mutant of Human SOD1 Bound with Ebselen 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 Ebselen in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn201 b:9.0 occ:1.00 OD1 F:ASP83 2.0 9.0 1.0 ND1 F:HIS80 2.0 8.3 1.0 ND1 F:HIS71 2.0 9.3 1.0 ND1 F:HIS63 2.1 10.2 1.0 CG F:ASP83 2.7 9.0 1.0 OD2 F:ASP83 2.8 8.4 1.0 CE1 F:HIS80 2.9 9.5 1.0 CE1 F:HIS71 2.9 9.4 1.0 HE1 F:HIS71 3.0 9.4 1.0 HE1 F:HIS80 3.0 9.3 1.0 HB2 F:HIS80 3.0 8.7 1.0 CG F:HIS63 3.0 10.7 1.0 CE1 F:HIS63 3.0 11.3 1.0 CG F:HIS80 3.1 9.1 1.0 HB3 F:HIS63 3.1 10.2 1.0 CG F:HIS71 3.2 9.9 1.0 HA F:HIS71 3.2 10.6 1.0 HE1 F:HIS63 3.2 11.2 1.0 HB2 F:HIS63 3.2 10.2 1.0 CB F:HIS63 3.4 10.1 1.0 HB2 F:HIS71 3.4 10.3 1.0 CB F:HIS80 3.5 8.7 1.0 CB F:HIS71 3.6 10.3 1.0 CA F:HIS71 3.9 10.5 1.0 O F:LYS136 3.9 15.6 1.0 H F:HIS80 3.9 9.0 1.0 NE2 F:HIS80 4.0 10.1 1.0 H F:GLY72 4.0 10.5 1.0 HB3 F:HIS80 4.1 8.7 1.0 NE2 F:HIS71 4.1 9.7 1.0 CD2 F:HIS80 4.1 9.6 1.0 CB F:ASP83 4.1 8.7 1.0 NE2 F:HIS63 4.1 12.2 1.0 CD2 F:HIS63 4.2 12.2 1.0 CD2 F:HIS71 4.2 9.9 1.0 HA F:ASP83 4.3 8.8 1.0 HB3 F:ASP83 4.5 8.8 1.0 HB3 F:HIS71 4.6 10.3 1.0 HA F:THR137 4.6 14.2 1.0 N F:HIS80 4.7 9.2 1.0 CA F:ASP83 4.7 8.7 1.0 N F:GLY72 4.7 10.4 1.0 HB2 F:ASP83 4.7 8.8 1.0 CA F:HIS80 4.7 8.6 1.0 HE2 F:HIS80 4.8 30.0 0.0 O F:HOH375 4.8 19.7 1.0 HE2 F:HIS71 4.8 30.0 0.0 C F:HIS71 4.9 10.7 1.0 CA F:HIS63 4.9 9.7 1.0 C F:LYS136 4.9 15.2 1.0 HD2 F:HIS46 4.9 11.3 1.0 N F:HIS71 4.9 11.2 1.0 HE2 F:HIS63 4.9 30.0 0.0 N F:ASP83 5.0 9.1 1.0 HD2 F:HIS80 5.0 9.6 1.0

Zinc binding site 4 out of 4 in the G93A Mutant of Human SOD1 Bound with Ebselen 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 Ebselen in P21 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn203 b:15.5 occ:0.50 HE2 F:HIS120 1.1 30.0 0.0 HE2 F:HIS48 1.5 30.0 0.0 NE2 F:HIS120 1.7 9.8 1.0 HD1 F:HIS46 1.9 30.0 0.0 NE2 F:HIS48 2.1 9.1 1.0 CE1 F:HIS120 2.3 9.5 1.0 HE2 F:HIS63 2.4 30.0 0.0 HE1 F:HIS120 2.4 9.7 1.0 HE1 F:HIS48 2.5 8.9 1.0 CE1 F:HIS48 2.6 9.0 1.0 ND1 F:HIS46 2.6 12.8 1.0 CD2 F:HIS120 2.8 10.1 1.0 O F:HOH352 2.9 18.3 1.0 NE2 F:HIS63 3.0 12.2 1.0 HB2 F:HIS46 3.2 9.4 1.0 HD2 F:HIS120 3.2 9.9 1.0 O F:HOH393 3.3 15.5 1.0 HD2 F:HIS63 3.3 11.7 1.0 CD2 F:HIS48 3.4 8.6 1.0 ND1 F:HIS120 3.5 10.0 1.0 CE1 F:HIS46 3.5 12.5 1.0 CD2 F:HIS63 3.5 12.2 1.0 HE1 F:HIS46 3.5 12.5 1.0 CG F:HIS46 3.6 10.5 1.0 CG F:HIS120 3.7 9.6 1.0 HD2 F:HIS48 3.9 8.7 1.0 HB F:VAL118 3.9 8.1 1.0 ND1 F:HIS48 3.9 8.5 1.0 CB F:HIS46 3.9 9.5 1.0 HG11 F:VAL118 4.1 8.4 1.0 CE1 F:HIS63 4.2 11.3 1.0 HD1 F:HIS120 4.2 30.0 0.0 CG F:HIS48 4.3 8.5 1.0 O F:HOH361 4.3 22.4 1.0 HB3 F:HIS46 4.3 9.4 1.0 HG2 F:ARG143 4.4 12.0 1.0 HG12 F:VAL118 4.4 8.4 1.0 HE1 F:HIS63 4.5 11.2 1.0 HD1 F:HIS48 4.6 30.0 0.0 CG1 F:VAL118 4.6 8.6 1.0 NE2 F:HIS46 4.6 12.5 1.0 CB F:VAL118 4.6 8.1 1.0 HB3 F:ALA140 4.7 13.5 1.0 CD2 F:HIS46 4.7 11.1 1.0 HE F:ARG143 4.7 11.8 1.0 CG F:HIS63 4.7 10.7 1.0 HG22 F:VAL118 4.8 7.9 1.0 HH21 F:ARG143 4.8 11.5 1.0 O F:HOH366 4.9 31.0 1.0 NE F:ARG143 5.0 11.8 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.