Mercury 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:

Chlorine	(Cl)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Mercury 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 Mercury atom.
In total only one binding site of Mercury was determined in the Crystal Structure of A Tris-Thiolate Hg(II) Complex in A De Novo Three Stranded Coiled Coil Peptide, PDB code: 5kb1:

Mercury binding site 1 out of 1 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 Mercury with other atoms in the Hg 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:Hg103 b:43.7 occ:0.17 SG A:CYS16 2.4 41.7 0.5 O A:HOH222 2.8 47.2 0.3 SG A:CYS16 2.9 40.5 0.3 CB A:CYS16 3.5 37.6 0.5 CB A:CYS16 3.5 36.5 0.3 CA A:CYS16 4.0 36.3 0.5 CA A:CYS16 4.0 35.8 0.3 CD1 A:LEU19 4.7 44.2 1.0 N A:CYS16 4.8 35.4 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