Zinc in PDB 5u9u: De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands

The structure of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands, PDB code: 5u9u was solved by L.Ruckthong, J.A.Stuckey, V.L.Pecoraro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.52 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.327, 67.517, 69.034, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 19.9

The structure of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands (pdb code 5u9u). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands, PDB code: 5u9u:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn101 b:21.4 occ:1.00 OE1 A:GLU27 1.9 14.0 1.0 OE1 A:GLU24 2.0 20.4 1.0 NE2 A:HIS28 2.0 19.7 1.0 CD A:GLU24 2.8 22.0 1.0 CD A:GLU27 2.9 17.7 1.0 CD2 A:HIS28 2.9 20.9 1.0 OE2 A:GLU24 3.0 22.0 1.0 CE1 A:HIS28 3.1 20.8 1.0 CG A:GLU27 3.4 24.4 1.0 NZ C:LYS22 3.8 27.7 1.0 O A:HOH224 4.0 19.8 1.0 OE2 A:GLU27 4.0 21.9 1.0 CG A:HIS28 4.1 20.2 1.0 O C:HOH215 4.2 34.2 0.5 ND1 A:HIS28 4.2 21.3 1.0 CG A:GLU24 4.2 20.9 1.0 CA A:GLU24 4.6 17.3 1.0 CB A:GLU24 4.7 18.0 1.0 CE C:LYS22 4.7 27.3 1.0 CB A:GLU27 4.9 19.1 1.0 O A:GLU24 5.0 19.7 1.0

Zinc binding site 2 out of 4 in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn101 b:18.8 occ:0.90 OE1 B:GLU27 1.9 17.8 1.0 CD B:GLU27 2.7 15.9 1.0 OE2 B:GLU27 2.9 17.5 1.0 CG B:GLU27 4.2 16.8 1.0 CE A:LYS22 4.2 18.1 0.5 O B:HOH212 4.2 27.0 1.0 CB B:GLU27 4.6 17.2 1.0 NZ A:LYS22 4.6 13.8 0.5 CD A:LYS22 4.7 27.2 0.5 CG A:LYS22 4.8 25.5 0.5 O B:HOH207 4.9 20.6 1.0 CE A:LYS22 5.0 45.3 0.5

Zinc binding site 3 out of 4 in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn102 b:20.5 occ:0.90 NE2 B:HIS28 1.9 24.9 1.0 OE2 B:GLU24 2.0 22.3 1.0 CD B:GLU24 2.7 40.5 1.0 OE1 B:GLU24 2.7 25.2 1.0 CE1 B:HIS28 2.9 25.0 1.0 CD2 B:HIS28 3.0 24.1 1.0 ND1 B:HIS28 4.1 26.9 1.0 CG B:GLU24 4.1 28.9 1.0 CG B:HIS28 4.1 24.0 1.0 O B:HOH207 4.9 20.6 1.0 ZN B:ZN103 4.9 45.2 0.3

Zinc binding site 4 out of 4 in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn103 b:45.2 occ:0.30 ND1 B:HIS28 2.0 26.9 1.0 CE1 B:HIS28 2.4 25.0 1.0 CG B:HIS28 3.1 24.0 1.0 NE2 B:HIS28 3.5 24.9 1.0 CD2 B:HIS28 3.8 24.1 1.0 CB B:HIS28 4.0 20.5 1.0 CA B:HIS28 4.9 20.2 1.0 ZN B:ZN102 4.9 20.5 0.9

L.Ruckthong, A.F.A.Peacock, C.E.Pascoe, L.Hemmingsen, J.A.Stuckey, V.L.Pecoraro. D-Cysteine Ligands Control Metal Geometries Within De Novo Designed Three-Stranded Coiled Coils. Chemistry V. 23 8232 2017.
ISSN: ISSN 1521-3765
PubMed: 28384393
DOI: 10.1002/CHEM.201700660