Chlorine 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:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl103 b:17.1 occ:1.00 ZN A:ZN102 2.2 16.9 1.0 H1 B:MET1 2.9 23.6 0.5 H1 A:MET1 3.0 16.1 0.5 HA A:MET1 3.2 15.8 0.5 O B:HOH203 3.3 45.5 1.0 H2 A:MET1 3.3 16.1 0.5 H2 B:MET1 3.3 23.6 0.5 HA B:MET1 3.4 21.4 0.5 OE2 A:GLU19 3.4 20.2 0.5 HG2 A:GLU19 3.4 20.6 0.5 N A:MET1 3.4 13.4 0.5 HG3 B:GLU19 3.4 21.7 0.5 N B:MET1 3.5 19.6 0.5 HG3 A:GLU19 3.5 20.6 0.5 OE2 B:GLU19 3.5 16.2 0.5 HG2 B:GLU19 3.6 21.7 0.5 CA A:MET1 3.7 13.2 0.5 CG A:GLU19 3.8 17.2 0.5 CG B:GLU19 3.8 18.1 0.5 CA B:MET1 3.8 17.8 0.5 CD B:GLU19 4.0 18.5 0.5 CD A:GLU19 4.0 19.1 0.5 H3 B:MET1 4.3 23.6 0.5 H3 A:MET1 4.3 16.1 0.5 C A:MET1 4.3 17.3 0.5 C B:MET1 4.3 14.5 0.5 O B:HOH228 4.7 35.8 1.0 SD A:MET1 4.8 18.8 0.5 N B:THR2 4.8 13.5 0.5 N A:THR2 4.8 15.6 0.5 O A:MET1 4.8 19.9 0.5 O B:MET1 4.8 14.3 0.5 H B:THR2 4.8 16.2 0.5 OG1 B:THR2 4.9 19.6 0.5 SD B:MET1 4.9 22.9 0.5 OE1 B:GLU19 5.0 17.7 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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 B:Cl101 b:21.8 occ:0.64 ZN A:ZN101 2.3 18.2 0.4 OE2 B:GLU33 2.5 19.6 0.5 O A:HOH201 2.7 52.7 1.0 O A:THR17 2.9 16.3 0.5 HB3 B:LEU16 3.2 18.6 0.5 HB3 A:LEU16 3.2 22.1 0.5 OE1 B:GLU33 3.2 20.5 0.5 CD B:GLU33 3.2 19.1 0.5 HB B:VAL18 3.2 23.2 0.5 O B:THR17 3.3 14.7 0.5 HE1 A:PHE30 3.4 20.2 0.5 HD2 A:HIS33 3.5 23.4 0.5 NE2 A:HIS33 3.6 20.2 0.5 H B:THR17 3.6 18.0 0.5 HB A:VAL18 3.7 18.0 0.5 HD13 B:LEU16 3.7 20.3 0.5 NE2 A:HIS29 3.9 20.5 0.5 HD2 A:HIS29 3.9 24.3 0.5 HD13 A:LEU16 3.9 20.8 0.5 HD22 B:LEU16 3.9 20.6 0.5 CD2 A:HIS33 3.9 19.6 0.5 C B:THR17 4.0 17.3 0.5 C A:THR17 4.0 16.6 0.5 HE1 B:PHE30 4.0 18.5 0.5 CB A:LEU16 4.1 18.4 0.5 CB B:LEU16 4.1 15.5 0.5 CB B:VAL18 4.2 19.4 0.5 HB2 A:LEU16 4.2 22.1 0.5 N B:THR17 4.2 15.0 0.5 CD2 A:HIS29 4.2 20.3 0.5 CE1 A:PHE30 4.3 16.9 0.5 OE2 B:GLU29 4.4 21.7 0.5 N A:THR17 4.4 16.9 0.5 HG23 A:VAL18 4.4 13.4 0.5 HG23 B:VAL18 4.4 19.1 0.5 HA A:VAL18 4.5 20.9 0.5 CB A:VAL18 4.5 15.0 0.5 HD22 A:LEU16 4.5 25.4 0.5 HD1 A:PHE30 4.5 19.0 0.5 HB2 B:LEU16 4.5 18.6 0.5 CD1 B:LEU16 4.6 16.9 0.5 HA B:VAL18 4.6 19.1 0.5 HG21 B:VAL18 4.6 19.1 0.5 N B:VAL18 4.6 15.7 0.5 CG2 B:VAL18 4.7 15.9 0.5 CD1 A:LEU16 4.7 17.3 0.5 CA B:VAL18 4.7 15.9 0.5 CD2 B:LEU16 4.7 17.2 0.5 CG B:GLU33 4.7 16.5 0.5 HG3 B:GLU29 4.7 23.3 0.5 CA B:THR17 4.7 16.9 0.5 CG B:LEU16 4.7 18.1 0.5 HD1 B:PHE30 4.7 20.1 0.5 N A:VAL18 4.8 16.4 0.5 HA B:LEU16 4.8 19.5 0.5 HD12 A:LEU16 4.8 20.8 0.5 CE1 A:HIS33 4.8 21.3 0.5 CA A:VAL18 4.8 17.4 0.5 CE1 B:PHE30 4.8 15.4 0.5 HG21 A:VAL18 4.8 13.4 0.5 CG2 A:VAL18 4.8 11.2 0.5 HG2 B:GLU29 4.8 23.3 0.5 CA A:THR17 4.9 16.7 0.5 CD1 A:PHE30 4.9 15.8 0.5 CG A:LEU16 4.9 18.4 0.5 HG2 B:GLU33 4.9 19.8 0.5 CA B:LEU16 4.9 16.3 0.5 C B:LEU16 4.9 16.0 0.5 HD12 B:LEU16 5.0 20.3 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.