Zinc in PDB 8ug0: Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B

The structure of Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B, PDB code: 8ug0 was solved by M.Mealka, B.Maniaci, B.Stec, T.Huxford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.17 / 1.43
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	69.537, 69.537, 25.688, 90, 90, 90
R / Rfree (%)	14.7 / 17.8

The structure of Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B (pdb code 8ug0). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B, PDB code: 8ug0:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn101 b:18.2 occ:0.40 OE2 B:GLU33 1.9 19.6 0.5 O A:HOH201 2.1 52.7 1.0 NE2 A:HIS29 2.2 20.5 0.5 NE2 A:HIS33 2.2 20.2 0.5 CL B:CL101 2.3 21.8 0.6 OE2 B:GLU29 2.4 21.7 0.5 CD B:GLU33 2.5 19.1 0.5 OE1 B:GLU33 3.0 20.5 0.5 CD2 A:HIS29 3.0 20.3 0.5 HD2 A:HIS29 3.1 24.3 0.5 CD2 A:HIS33 3.2 19.6 0.5 CE1 A:HIS33 3.2 21.3 0.5 CE1 A:HIS29 3.2 22.4 0.5 HD2 A:HIS33 3.3 23.4 0.5 CD B:GLU29 3.4 22.4 0.5 HE1 A:HIS33 3.4 25.5 0.5 HE1 A:HIS29 3.5 26.9 0.5 CG B:GLU33 3.5 16.5 0.5 HG2 B:GLU33 3.6 19.8 0.5 HG3 B:GLU33 3.7 19.8 0.5 HG3 B:GLU29 3.7 23.3 0.5 HG2 B:GLU29 3.9 23.3 0.5 CG B:GLU29 4.0 19.4 0.5 HB B:VAL18 4.1 23.2 0.5 CG A:HIS29 4.2 17.8 0.5 HG21 B:VAL18 4.3 19.1 0.5 ND1 A:HIS29 4.3 22.8 0.5 ND1 A:HIS33 4.3 24.9 0.5 CG A:HIS33 4.3 22.5 0.5 HD13 B:LEU16 4.4 20.3 0.5 OE1 B:GLU29 4.5 19.8 0.5 HB A:VAL18 4.5 18.0 0.5 HG23 A:VAL18 4.5 13.4 0.5 HG21 A:VAL18 4.6 13.4 0.5 HG23 B:VAL18 4.6 19.1 0.5 HD13 A:LEU16 4.8 20.8 0.5 CG2 B:VAL18 4.8 15.9 0.5 HE1 A:PHE30 4.8 20.2 0.5 CB B:VAL18 4.9 19.4 0.5 O A:THR17 4.9 16.3 0.5 CG2 A:VAL18 4.9 11.2 0.5 CB B:GLU33 5.0 17.1 0.5 HB3 B:LEU16 5.0 18.6 0.5 HD1 A:PHE30 5.0 19.0 0.5

Zinc binding site 2 out of 2 in the Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_B within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn102 b:16.9 occ:1.00 H2 A:MET1 1.7 16.1 0.5 H1 A:MET1 1.7 16.1 0.5 H1 B:MET1 1.7 23.6 0.5 H2 B:MET1 1.7 23.6 0.5 OE2 A:GLU19 1.9 20.2 0.5 OE2 B:GLU19 1.9 16.2 0.5 N A:MET1 2.0 13.4 0.5 N B:MET1 2.0 19.6 0.5 CL A:CL103 2.2 17.1 1.0 H3 B:MET1 2.6 23.6 0.5 H3 A:MET1 2.6 16.1 0.5 CD B:GLU19 2.9 18.5 0.5 HG2 B:GLU19 2.9 21.7 0.5 HG2 A:GLU19 2.9 20.6 0.5 CD A:GLU19 2.9 19.1 0.5 CA A:MET1 3.1 13.2 0.5 CA B:MET1 3.2 17.8 0.5 HA A:MET1 3.2 15.8 0.5 HA B:MET1 3.3 21.4 0.5 CG B:GLU19 3.3 18.1 0.5 CG A:GLU19 3.4 17.2 0.5 HG3 B:GLU19 3.5 21.7 0.5 O B:ALA20 3.5 17.8 0.5 HG3 A:GLU19 3.6 20.6 0.5 C B:MET1 3.7 14.5 0.5 C A:MET1 3.7 17.3 0.5 O A:ALA20 3.7 16.7 0.5 O B:MET1 3.7 14.3 0.5 O A:MET1 3.8 19.9 0.5 H A:ALA20 3.9 18.8 0.5 OE1 B:GLU19 4.0 17.7 0.5 OE1 A:GLU19 4.1 19.2 0.5 HA A:VAL21 4.3 23.2 0.5 C B:ALA20 4.3 17.0 0.5 C A:ALA20 4.3 16.0 0.5 HG2 A:MET1 4.3 19.9 0.5 CB A:MET1 4.4 14.9 0.5 N A:ALA20 4.4 15.6 0.5 HA B:VAL21 4.5 21.4 0.5 CB B:MET1 4.5 23.5 0.5 N B:ALA20 4.5 19.2 0.5 O B:HOH203 4.7 45.5 1.0 HB2 B:MET1 4.7 28.2 0.5 N B:THR2 4.7 13.5 0.5 CG A:MET1 4.7 16.6 0.5 N A:THR2 4.7 15.6 0.5 CB B:GLU19 4.8 21.0 0.5 HG2 B:MET1 4.8 27.7 0.5 HB2 A:MET1 4.8 17.8 0.5 SD A:MET1 4.8 18.8 0.5 CB A:GLU19 4.8 16.3 0.5 HA A:GLU19 4.8 21.2 0.5 SD B:MET1 4.9 22.9 0.5 HA B:GLU19 4.9 22.9 0.5 CA B:ALA20 5.0 15.8 0.5 CG B:MET1 5.0 23.1 0.5 N A:VAL21 5.0 17.4 0.5

B.Maniaci, M.Mealka, A.Bobkov, B.Stec, T.Huxford, J.Love. Design of Protein Heterodimers Utilizing Metal-Ligand and Salt-Bridge Interactions To Be Published.