Zinc in PDB 6egn: Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere

The structure of Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere, PDB code: 6egn 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)	19.14 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.636, 80.508, 88.730, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 20.9

The structure of Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere 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 Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere (pdb code 6egn). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere, PDB code: 6egn:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere


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 Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn101 b:27.2 occ:0.90 OE1 A:GLU3 2.0 30.1 0.8 CD A:GLU3 2.8 33.4 0.8 OE2 A:GLU3 2.9 35.6 0.8 CH3 A:ACE0 3.7 46.6 1.0 C A:ACE0 4.2 43.9 1.0 CG A:GLU3 4.2 40.0 0.8 N A:TRP2 4.3 33.2 1.0 N A:GLU3 4.4 35.2 1.0 N A:GLU1 4.5 41.9 1.0 CB A:TRP2 4.5 29.1 1.0 CA A:TRP2 4.8 32.0 1.0 CB A:GLU3 4.9 39.7 1.0 O A:ACE0 4.9 44.4 1.0

Zinc binding site 2 out of 3 in the Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere


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 Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn101 b:30.4 occ:1.00 NE2 B:HIS35 2.0 29.9 1.0 OE1 B:GLU31 2.0 28.1 1.0 OE2 B:GLU34 2.0 30.9 1.0 CD B:GLU31 2.8 40.4 1.0 CD2 B:HIS35 2.9 30.5 1.0 CD B:GLU34 3.0 39.1 1.0 OE2 B:GLU31 3.0 31.4 1.0 CE1 B:HIS35 3.0 29.7 1.0 CG B:GLU34 3.4 33.8 1.0 NZ C:LYS29 4.0 29.0 0.5 CG B:HIS35 4.1 28.6 1.0 OE1 B:GLU34 4.1 39.5 1.0 ND1 B:HIS35 4.1 30.6 1.0 CG B:GLU31 4.2 29.9 1.0 NZ C:LYS29 4.6 68.0 0.5 CA B:GLU31 4.6 24.0 1.0 CB B:GLU31 4.7 26.3 1.0 CE C:LYS29 4.7 62.5 0.5 O C:HOH224 4.8 59.8 1.0 O B:HOH246 4.9 59.5 1.0 O B:GLU31 4.9 28.7 1.0 CB B:GLU34 4.9 26.4 1.0 CE C:LYS29 5.0 27.9 0.5

Zinc binding site 3 out of 3 in the Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of A Three-Stranded Coiled Coil Peptide Containing A Trigonal Planar Hg(II)S3 Site Modified By D-Leu in the Second Coordination Sphere within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn101 b:33.1 occ:0.80 O C:HOH207 1.8 36.9 1.0 ND1 C:HIS35 2.0 31.4 1.0 OE1 C:GLU34 2.1 33.1 1.0 CE1 C:HIS35 3.0 30.2 1.0 CG C:HIS35 3.1 30.1 1.0 CD C:GLU34 3.2 60.3 1.0 CB C:HIS35 3.5 29.9 1.0 OE2 C:GLU34 3.5 55.4 1.0 CA C:HIS35 3.6 30.5 1.0 N C:HIS35 4.0 30.9 1.0 NE2 C:HIS35 4.1 29.4 1.0 CD2 C:HIS35 4.2 29.7 1.0 C C:GLU34 4.4 33.8 1.0 CG C:GLU34 4.5 41.3 1.0 O C:HOH220 4.5 45.5 1.0 O C:GLU31 4.6 34.6 1.0 O C:GLU34 4.6 34.7 1.0 CB C:GLU34 4.8 31.8 1.0 C C:HIS35 4.9 42.7 1.0

L.Ruckthong, J.A.Stuckey, V.L.Pecoraro. How Outer Coordination Sphere Modifications Can Impact Metal Structures in Proteins: A Crystallographic Evaluation. Chemistry V. 25 6773 2019.
ISSN: ISSN 0947-6539
PubMed: 30861211
DOI: 10.1002/CHEM.201806040