Zinc in PDB 3h2q: Human SOD1 H80R Variant, P21 Crystal Form

All present enzymatic activity of Human SOD1 H80R Variant, P21 Crystal Form:
1.15.1.1;

The structure of Human SOD1 H80R Variant, P21 Crystal Form, PDB code: 3h2q was solved by S.V.Seetharaman, D.D.Winkler, A.B.Taylor, X.Cao, L.J.Whitson, P.A.Doucette, J.S.Valentine, M.C.Carroll, V.C.Culotta, P.J.Hart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.34 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	35.240, 136.801, 56.364, 90.00, 104.58, 90.00
R / Rfree (%)	17.9 / 22.2

The binding sites of Zinc atom in the Human SOD1 H80R Variant, P21 Crystal Form (pdb code 3h2q). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Human SOD1 H80R Variant, P21 Crystal Form, PDB code: 3h2q:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Human SOD1 H80R Variant, P21 Crystal Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human SOD1 H80R Variant, P21 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn154 b:22.8 occ:0.79 O3 A:SO4155 1.9 26.0 0.8 NE2 A:HIS120 2.1 20.7 1.0 ND1 A:HIS46 2.1 21.7 1.0 NE2 A:HIS48 2.1 21.0 1.0 CE1 A:HIS48 2.9 23.5 1.0 CE1 A:HIS120 2.9 24.7 1.0 CD2 A:HIS120 3.1 20.8 1.0 CE1 A:HIS46 3.1 27.3 1.0 CG A:HIS46 3.1 21.6 1.0 S A:SO4155 3.1 34.2 0.8 CD2 A:HIS48 3.3 18.2 1.0 CB A:HIS46 3.4 18.6 1.0 O2 A:SO4155 3.4 28.4 0.8 O1 A:SO4155 3.6 31.8 0.8 ND1 A:HIS120 4.0 23.4 1.0 O A:HOH195 4.0 32.5 1.0 ND1 A:HIS48 4.1 17.9 1.0 CG A:HIS120 4.1 20.9 1.0 NE2 A:HIS46 4.2 24.3 1.0 CD2 A:HIS46 4.2 24.1 1.0 O4 A:SO4155 4.2 32.9 0.8 ND1 A:HIS63 4.3 31.0 1.0 CG A:HIS48 4.3 16.7 1.0 CA A:HIS46 4.8 16.3 1.0 CG A:HIS63 4.8 28.6 1.0 CG1 A:VAL118 4.9 16.4 1.0 CE1 A:HIS63 4.9 28.6 1.0 CB A:VAL118 5.0 16.5 1.0 CB A:HIS63 5.0 25.5 1.0

Zinc binding site 2 out of 4 in the Human SOD1 H80R Variant, P21 Crystal Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human SOD1 H80R Variant, P21 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn154 b:27.4 occ:0.53 NE2 B:HIS120 2.1 25.6 1.0 NE2 B:HIS48 2.3 22.5 1.0 ND1 B:HIS46 2.3 27.6 1.0 O4 B:SO4155 2.5 29.4 0.5 O1 B:SO4155 2.9 30.7 0.5 CE1 B:HIS48 2.9 24.2 1.0 S B:SO4155 3.0 34.2 0.5 CD2 B:HIS120 3.0 24.9 1.0 CE1 B:HIS120 3.1 27.9 1.0 CG B:HIS46 3.2 23.0 1.0 O4 B:SO4155 3.2 31.0 0.5 O3 B:SO4155 3.2 31.6 0.5 CE1 B:HIS46 3.3 28.2 1.0 CB B:HIS46 3.3 20.5 1.0 CD2 B:HIS48 3.5 20.8 1.0 ND1 B:HIS63 4.1 35.4 1.0 CG B:HIS120 4.1 24.7 1.0 ND1 B:HIS120 4.1 25.3 1.0 ND1 B:HIS48 4.1 19.9 1.0 CD2 B:HIS46 4.3 23.7 1.0 NE2 B:HIS46 4.4 24.3 1.0 O2 B:SO4155 4.4 35.0 0.5 CG B:HIS48 4.4 18.7 1.0 CE1 B:HIS63 4.4 34.1 1.0 S B:SO4155 4.5 30.7 0.5 CA B:HIS46 4.7 15.6 1.0 O3 B:SO4155 4.8 23.6 0.5 CG B:HIS63 4.9 35.6 1.0 CG1 B:VAL118 5.0 16.4 1.0

Zinc binding site 3 out of 4 in the Human SOD1 H80R Variant, P21 Crystal Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Human SOD1 H80R Variant, P21 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn154 b:33.2 occ:0.28 NE2 C:HIS120 2.2 28.4 1.0 NE2 C:HIS63 2.3 33.7 1.0 NE2 C:HIS48 2.5 29.9 1.0 CE1 C:HIS120 2.7 31.2 1.0 CD2 C:HIS63 3.0 36.0 1.0 CE1 C:HIS48 3.0 30.8 1.0 CE1 C:HIS63 3.1 39.3 1.0 CD2 C:HIS120 3.2 28.2 1.0 O2 C:SO4155 3.3 33.6 0.6 CG C:HIS46 3.5 29.9 1.0 CD2 C:HIS46 3.5 30.6 1.0 CB C:HIS46 3.6 26.0 1.0 ND1 C:HIS120 3.7 30.3 1.0 CD2 C:HIS48 3.7 25.1 1.0 CG C:HIS63 4.0 35.4 1.0 ND1 C:HIS63 4.0 40.0 1.0 CG C:HIS120 4.0 26.8 1.0 ND1 C:HIS46 4.2 35.2 1.0 ND1 C:HIS48 4.2 26.0 1.0 NE2 C:HIS46 4.2 33.0 1.0 O4 C:SO4155 4.4 41.0 0.6 S C:SO4155 4.4 40.8 0.6 CG C:HIS48 4.6 24.6 1.0 CE1 C:HIS46 4.6 40.1 1.0 CA C:HIS46 5.0 24.6 1.0

Zinc binding site 4 out of 4 in the Human SOD1 H80R Variant, P21 Crystal Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Human SOD1 H80R Variant, P21 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn154 b:22.5 occ:0.66 NE2 D:HIS48 2.1 23.0 1.0 NE2 D:HIS120 2.1 22.5 1.0 ND1 D:HIS46 2.2 26.6 1.0 O1 D:SO4155 2.2 30.2 0.6 S D:SO4155 2.8 29.9 0.6 CE1 D:HIS48 2.8 22.2 1.0 O2 D:SO4155 2.9 34.8 0.6 O4 D:SO4155 2.9 32.5 0.6 CE1 D:HIS120 3.0 23.2 1.0 CD2 D:HIS120 3.1 19.2 1.0 CG D:HIS46 3.2 25.9 1.0 CE1 D:HIS46 3.2 31.4 1.0 CD2 D:HIS48 3.3 19.7 1.0 CB D:HIS46 3.4 22.8 1.0 ND1 D:HIS120 4.0 25.7 1.0 ND1 D:HIS48 4.1 19.7 1.0 ND1 D:HIS63 4.1 33.3 1.0 CG D:HIS120 4.1 21.5 1.0 O3 D:SO4155 4.2 34.9 0.6 NE2 D:HIS46 4.3 26.6 1.0 CD2 D:HIS46 4.3 27.5 1.0 CG D:HIS48 4.3 17.7 1.0 CE1 D:HIS63 4.7 31.9 1.0 CG D:HIS63 4.8 30.0 1.0 CA D:HIS46 4.8 21.2 1.0 CG1 D:VAL118 4.9 19.7 1.0

S.V.Seetharaman, D.D.Winkler, A.B.Taylor, X.Cao, L.J.Whitson, P.A.Doucette, J.S.Valentine, M.C.Carroll, V.C.Culotta, P.J.Hart. Structures of Pathogenic SOD1 Mutants H80R and D124V: Disrupted Zinc-Binding and Compromised Post-Translational Modification By the Copper Chaperone Ccs To Be Published.