Iodine in PDB 3r3k: Crystal Structure of A Parallel 6-Helix Coiled Coil

The structure of Crystal Structure of A Parallel 6-Helix Coiled Coil, PDB code: 3r3k was solved by N.R.Zaccai, B.H.C.Chi, D.N.Woolfson, R.L.Brady, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.21 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	31.660, 54.480, 128.270, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 27.2

The structure of Crystal Structure of A Parallel 6-Helix Coiled Coil also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	4 atoms

The binding sites of Iodine atom in the Crystal Structure of A Parallel 6-Helix Coiled Coil (pdb code 3r3k). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of A Parallel 6-Helix Coiled Coil, PDB code: 3r3k:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of A Parallel 6-Helix Coiled Coil


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of A Parallel 6-Helix Coiled Coil within 5.0Å range: probe atom residue distance (Å) B Occ A:I22 b:29.1 occ:1.00 I A:PHI22 0.0 29.1 1.0 CZ A:PHI22 2.1 30.3 1.0 CE2 A:PHI22 3.0 21.7 1.0 CE1 A:PHI22 3.1 22.7 1.0 CD2 A:PHI22 4.3 21.6 1.0 CD1 A:PHI22 4.4 22.0 1.0 CL A:CL34 4.4 43.2 1.0 CG A:PHI22 4.9 19.3 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of A Parallel 6-Helix Coiled Coil


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of A Parallel 6-Helix Coiled Coil within 5.0Å range: probe atom residue distance (Å) B Occ B:I22 b:27.2 occ:1.00 I B:PHI22 0.0 27.2 1.0 CZ B:PHI22 2.1 26.9 1.0 CE2 B:PHI22 3.1 21.2 1.0 CE1 B:PHI22 3.1 22.1 1.0 O2 B:EDO35 4.2 33.4 1.0 C2 B:EDO35 4.3 24.5 1.0 CD2 B:PHI22 4.4 21.7 1.0 CD1 B:PHI22 4.4 21.9 1.0 CG B:PHI22 5.0 22.9 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of A Parallel 6-Helix Coiled Coil


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of A Parallel 6-Helix Coiled Coil within 5.0Å range: probe atom residue distance (Å) B Occ C:I22 b:58.0 occ:1.00 I C:PHI22 0.0 58.0 1.0 CZ C:PHI22 2.1 43.6 1.0 O C:HOH43 2.5 38.2 1.0 CE2 C:PHI22 3.1 41.1 1.0 CE1 C:PHI22 3.1 39.0 1.0 CE C:LYS18 3.9 33.1 1.0 CD2 C:PHI22 4.4 36.2 1.0 CD1 C:PHI22 4.4 36.1 1.0 CD C:LYS18 4.5 31.1 1.0 CG C:LYS18 4.9 26.6 1.0 CG C:PHI22 5.0 31.3 1.0

N.R.Zaccai, B.Chi, A.R.Thomson, A.L.Boyle, G.J.Bartlett, M.Bruning, N.Linden, R.B.Sessions, P.J.Booth, R.L.Brady, D.N.Woolfson. A De Novo Peptide Hexamer with A Mutable Channel. Nat.Chem.Biol. V. 7 935 2011.
ISSN: ISSN 1552-4450
PubMed: 22037471
DOI: 10.1038/NCHEMBIO.692