Zinc in PDB 5kb1: Crystal Structure of A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide

The structure of Crystal Structure of A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide, PDB code: 5kb1 was solved by L.Ruckcthong, M.L.Zastrow, 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)	47.88 / 2.09
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	38.048, 38.048, 143.651, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 25.7

The structure of Crystal Structure of A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide also contains other interesting chemical elements:

Mercury	(Hg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Zinc atom in the Crystal Structure of A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide (pdb code 5kb1). 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 A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide, PDB code: 5kb1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide


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 A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn101 b:34.1 occ:1.00 OE1 A:GLU31 2.0 34.3 1.0 NE2 A:HIS35 2.0 41.3 1.0 CD A:GLU31 2.7 45.6 1.0 OE2 A:GLU31 2.9 45.1 1.0 CD2 A:HIS35 2.9 41.5 1.0 CE1 A:HIS35 3.1 41.1 1.0 CG A:HIS35 4.1 41.2 1.0 CG A:GLU31 4.2 36.6 1.0 ND1 A:HIS35 4.2 42.0 1.0 OE2 A:GLU34 4.3 38.1 1.0 CB A:GLU31 4.8 29.8 1.0 CA A:GLU31 4.9 29.2 1.0 CB A:GLU34 4.9 41.0 1.0 O A:GLU31 4.9 37.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide


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 A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn102 b:36.7 occ:0.33 NE2 A:HIS30 2.0 31.9 1.0 CL A:CL104 2.1 32.8 0.3 CE1 A:HIS30 3.0 31.7 1.0 CD2 A:HIS30 3.0 32.7 1.0 ND1 A:HIS30 4.1 33.1 1.0 CG A:HIS30 4.1 32.4 1.0 CD2 A:LEU26 4.8 26.6 1.0 O A:LEU26 5.0 32.2 1.0

L.Ruckthong, M.L.Zastrow, J.A.Stuckey, V.L.Pecoraro. A Crystallographic Examination of Predisposition Versus Preorganization in De Novo Designed Metalloproteins. J.Am.Chem.Soc. V. 138 11979 2016.
ISSN: ESSN 1520-5126
PubMed: 27532255
DOI: 10.1021/JACS.6B07165