Zinc in PDB 6ufa: S4 Symmetric Peptide Design Number 1, Tim Zinc-Bound Form

The structure of S4 Symmetric Peptide Design Number 1, Tim Zinc-Bound Form, PDB code: 6ufa was solved by V.K.Mulligan, C.S.Kang, I.Antselovich, M.R.Sawaya, T.O.Yeates, D.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 0.77
Space group	P -1
Cell size a, b, c (Å), α, β, γ (°)	20.960, 20.980, 26.880, 106.10, 94.81, 89.43
R / Rfree (%)	12.6 / 13.2

The binding sites of Zinc atom in the S4 Symmetric Peptide Design Number 1, Tim Zinc-Bound Form (pdb code 6ufa). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the S4 Symmetric Peptide Design Number 1, Tim Zinc-Bound Form, PDB code: 6ufa:

Zinc binding site 1 out of 1 in the S4 Symmetric Peptide Design Number 1, Tim Zinc-Bound Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of S4 Symmetric Peptide Design Number 1, Tim Zinc-Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn101 b:4.0 occ:1.00 ND1 A:DHI24 2.0 4.1 1.0 ND1 A:HIS6 2.0 4.1 1.0 ND1 A:HIS18 2.0 4.0 1.0 ND1 A:DHI12 2.0 4.2 1.0 HB3 A:HIS6 2.9 4.8 1.0 HB3 A:DHI12 2.9 4.6 1.0 HB3 A:DHI24 2.9 4.3 1.0 HB3 A:HIS18 3.0 4.2 1.0 CE1 A:DHI12 3.0 4.6 1.0 CE1 A:HIS18 3.0 4.4 1.0 CE1 A:DHI24 3.0 4.4 1.0 CE1 A:HIS6 3.0 4.5 1.0 CG A:DHI12 3.0 4.4 1.0 CG A:HIS18 3.0 4.0 1.0 CG A:HIS6 3.0 4.6 1.0 CG A:DHI24 3.0 4.2 1.0 HE1 A:HIS18 3.2 4.3 1.0 HE1 A:DHI12 3.2 4.6 1.0 HE1 A:DHI24 3.2 4.4 1.0 HE1 A:HIS6 3.2 4.5 1.0 CB A:HIS6 3.4 4.8 1.0 CB A:DHI12 3.4 4.6 1.0 HA A:DHI12 3.4 4.5 1.0 CB A:DHI24 3.4 4.3 1.0 CB A:HIS18 3.4 4.2 1.0 HA A:HIS18 3.4 4.1 1.0 HA A:HIS6 3.4 4.6 1.0 HA A:DHI24 3.5 4.2 1.0 CA A:DHI12 4.0 4.5 1.0 CA A:HIS6 4.0 4.6 1.0 CA A:HIS18 4.0 4.1 1.0 CA A:DHI24 4.0 4.1 1.0 NE2 A:DHI12 4.1 5.0 1.0 NE2 A:HIS18 4.2 4.7 1.0 NE2 A:HIS6 4.2 5.1 1.0 NE2 A:DHI24 4.2 4.8 1.0 CD2 A:DHI12 4.2 5.0 1.0 CD2 A:HIS18 4.2 4.5 1.0 CD2 A:HIS6 4.2 5.3 1.0 CD2 A:DHI24 4.2 4.8 1.0 HB2 A:HIS6 4.3 4.8 1.0 HB2 A:DHI12 4.3 4.5 1.0 HB2 A:DHI24 4.3 4.3 1.0 HB2 A:HIS18 4.3 4.2 1.0 HB2 A:DGN15 4.6 4.7 1.0 HB2 A:GLN9 4.6 4.5 1.0 O A:HIS6 4.8 4.9 1.0 C A:HIS6 4.8 4.6 1.0 O A:DHI12 4.9 4.8 1.0 C A:DHI12 4.9 4.5 1.0 N A:HIS18 4.9 4.2 1.0 H A:HIS18 4.9 4.3 1.0 HE2 A:DHI12 4.9 5.0 1.0 HE2 A:HIS18 4.9 4.7 1.0 HE2 A:HIS6 4.9 5.0 1.0 HE2 A:DHI24 5.0 4.7 1.0 N A:DHI24 5.0 4.3 1.0 C A:DHI24 5.0 4.2 1.0 N A:DHI12 5.0 4.4 1.0

V.K.Mulligan, C.S.Kang, M.R.Sawaya, S.Rettie, X.Li, I.Antselovich, T.W.Craven, A.M.Watkins, J.W.Labonte, F.Dimaio, T.O.Yeates, D.Baker. Computational Design of Mixed Chirality Peptide Macrocycles with Internal Symmetry. Protein Sci. V. 29 2433 2020.
ISSN: ESSN 1469-896X
PubMed: 33058266
DOI: 10.1002/PRO.3974