Chlorine in PDB 8ug2: Crystal Structure of De Novo Designed Metal-Controlled Heterodimer of Mutant B1 Immunoglobulin-Binding Domain of Streptococcal Protein G MCHET_A + MCHET_C

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_C, PDB code: 8ug2 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)	34.93 / 1.36
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	69.859, 69.859, 25.732, 90, 90, 90
R / Rfree (%)	14.4 / 17.4

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_C 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_C (pdb code 8ug2). 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_C, PDB code: 8ug2:
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_C


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_C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:13.2 occ:1.00 ZN A:ZN101 2.2 12.8 1.0 H1 B:MET1 2.9 20.1 0.5 HA A:MET1 3.0 13.8 0.5 H1 A:MET1 3.1 14.6 0.5 HA B:MET1 3.1 19.7 0.5 H2 A:MET1 3.3 14.6 0.5 H2 B:MET1 3.4 20.1 0.5 HG2 A:GLU19 3.4 16.4 0.5 N B:MET1 3.4 16.8 0.5 HG3 B:GLU19 3.4 17.2 0.5 N A:MET1 3.4 12.2 0.5 OE2 A:GLU19 3.5 14.3 0.5 OE2 B:GLU19 3.5 14.0 0.5 HG2 B:GLU19 3.5 17.2 0.5 HG3 A:GLU19 3.6 16.4 0.5 CA A:MET1 3.6 11.5 0.5 CA B:MET1 3.7 16.5 0.5 CG B:GLU19 3.8 14.3 0.5 CG A:GLU19 3.8 13.7 0.5 CD B:GLU19 4.0 11.1 0.5 CD A:GLU19 4.0 14.2 0.5 C A:MET1 4.2 12.0 0.5 H3 B:MET1 4.2 20.1 0.5 C B:MET1 4.2 15.5 0.5 H3 A:MET1 4.3 14.6 0.5 H A:THR2 4.7 17.8 0.5 SD A:MET1 4.7 15.2 0.5 N A:THR2 4.7 14.8 0.5 O B:MET1 4.7 14.7 0.5 N B:THR2 4.8 15.7 0.5 SD B:MET1 4.8 19.2 0.5 H B:THR2 4.8 18.9 0.5 O A:MET1 4.8 12.9 0.5 OG1 B:THR2 4.9 18.4 0.5 CB A:MET1 5.0 11.8 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_C


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_C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:19.8 occ:1.00 ZN A:ZN102 2.3 14.3 0.5 OE2 B:GLU33 2.4 15.4 0.5 O A:THR17 2.8 13.8 0.5 HB B:VAL16 2.9 15.0 0.5 CD B:GLU33 3.1 12.5 0.5 OE1 B:GLU33 3.1 13.5 0.5 HB3 A:LEU16 3.3 17.7 0.5 O B:THR17 3.3 14.6 0.5 HB A:VAL18 3.4 16.2 0.5 HE1 A:PHE30 3.5 16.0 0.5 HD2 A:HIS33 3.6 14.4 0.5 NE2 A:HIS33 3.7 14.2 0.5 H A:THR17 3.7 14.2 0.5 NE2 A:HIS29 3.8 14.3 0.5 HB B:VAL18 3.8 12.1 0.5 CB B:VAL16 3.9 12.5 0.5 H B:THR17 3.9 19.4 0.5 C A:THR17 3.9 11.5 0.5 CD2 A:HIS33 3.9 12.0 0.5 HD2 A:HIS29 4.0 14.2 0.5 C B:THR17 4.0 16.1 0.5 HD13 A:LEU16 4.0 19.1 0.5 HE1 B:PHE30 4.1 13.8 0.5 HG23 B:VAL18 4.2 10.4 0.5 HD22 A:LEU16 4.2 20.1 0.5 CD2 A:HIS29 4.2 11.9 0.5 CB A:LEU16 4.2 14.7 0.5 N B:THR17 4.2 16.2 0.5 N A:THR17 4.2 11.8 0.5 CB A:VAL18 4.3 13.5 0.5 HG21 B:VAL16 4.3 22.2 0.5 OE2 B:GLU29 4.3 16.7 0.5 HG23 A:VAL18 4.3 14.4 0.5 HG11 B:VAL16 4.4 21.7 0.5 CE1 A:PHE30 4.4 13.3 0.5 HA B:VAL18 4.4 16.0 0.5 HG12 B:VAL16 4.5 21.7 0.5 HG23 B:VAL16 4.5 22.2 0.5 CG2 B:VAL16 4.5 18.5 0.5 CG B:GLU33 4.5 11.1 0.5 CG1 B:VAL16 4.5 18.1 0.5 HD1 A:PHE30 4.6 16.9 0.5 CB B:VAL18 4.6 10.1 0.5 HA A:VAL18 4.6 16.5 0.5 HB2 A:LEU16 4.6 17.7 0.5 N B:VAL18 4.6 14.8 0.5 HG3 B:GLU29 4.7 15.3 0.5 O B:HOH211 4.7 33.7 1.0 HG2 B:GLU33 4.7 13.3 0.5 HG22 A:THR17 4.7 30.7 0.5 CG2 A:VAL18 4.7 12.0 0.5 HG2 B:GLU29 4.7 15.3 0.5 C B:VAL16 4.7 11.1 0.5 CD1 A:LEU16 4.8 15.9 0.5 N A:VAL18 4.8 10.9 0.5 CA A:THR17 4.8 16.9 0.5 CA B:VAL16 4.8 12.2 0.5 CA B:THR17 4.8 9.7 0.5 HG21 A:VAL18 4.8 14.4 0.5 CA B:VAL18 4.8 13.3 0.5 HA B:VAL16 4.8 14.6 0.5 CA A:VAL18 4.8 13.8 0.5 CG2 B:VAL18 4.8 8.7 0.5 CE1 A:HIS33 4.8 15.2 0.5 CG A:LEU16 4.8 14.2 0.5 HD1 B:PHE30 4.9 14.1 0.5 CE1 A:HIS29 4.9 20.0 0.5 CD2 A:LEU16 4.9 16.8 0.5 CD1 A:PHE30 4.9 14.1 0.5 HG3 B:GLU33 4.9 13.3 0.5 HD12 A:LEU16 4.9 19.1 0.5 CE1 B:PHE30 4.9 11.5 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.