Chlorine in PDB 5k92: Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide

The structure of Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide, PDB code: 5k92 was solved by L.Ruckthong, 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)	38.87 / 1.42
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.574, 29.409, 44.353, 90.00, 118.78, 90.00
R / Rfree (%)	19.5 / 23

The structure of Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide (pdb code 5k92). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide, PDB code: 5k92:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:28.6 occ:1.00 H B:TRP2 2.0 17.9 1.0 HB2 B:TRP2 2.9 21.5 0.8 H B:GLU1 3.0 16.3 1.0 N B:TRP2 3.0 16.8 1.0 HB3 B:TRP2 3.0 18.9 0.8 H1 B:ACE0 3.2 14.3 1.0 N B:GLU1 3.3 16.7 1.0 CB B:TRP2 3.3 18.7 0.7 H B:GLU3 3.5 17.6 1.0 C B:ACE0 3.7 16.0 1.0 CA B:TRP2 3.7 18.5 1.0 HB3 B:GLU1 3.8 19.3 1.0 CH3 B:ACE0 3.9 15.2 1.0 C B:GLU1 3.9 18.4 1.0 CA B:GLU1 4.0 18.6 1.0 N B:GLU3 4.4 16.7 1.0 H3 B:ACE0 4.4 16.9 1.0 O B:ACE0 4.4 16.5 1.0 CB B:GLU1 4.4 20.7 1.0 HA B:TRP2 4.6 19.9 1.0 C B:TRP2 4.6 20.0 1.0 HE3 B:TRP2 4.7 27.2 0.8 CG B:TRP2 4.7 24.2 0.7 H2 B:ACE0 4.7 15.9 1.0 HB2 B:GLU1 4.8 20.3 1.0 O B:HOH203 4.8 18.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of An Apo Tris-Thiolate Binding Site in A De Novo Three Stranded Coiled Coil Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl105 b:22.2 occ:0.70 O C:HOH201 1.8 32.0 1.0 OE1 C:GLU27 1.9 42.0 1.0 OE1 C:GLU24 2.2 28.5 0.5 OE2 C:GLU24 2.9 46.7 0.5 CD C:GLU24 2.9 47.5 0.5 CD C:GLU27 3.0 41.8 1.0 HG2 C:GLU24 3.2 32.1 0.5 OE2 C:GLU27 3.5 33.6 1.0 HZ3 B:LYS22 3.6 72.2 1.0 HE1 C:HIS28 3.6 21.3 0.7 HA C:GLU24 3.8 18.3 0.5 HA C:GLU24 3.8 18.2 0.5 HB2 C:GLU27 4.1 22.3 1.0 CG C:GLU24 4.2 31.9 0.5 CG C:GLU27 4.3 25.9 1.0 HB3 C:GLU27 4.3 25.1 1.0 CG C:GLU24 4.3 29.9 0.5 HG3 C:GLU24 4.4 31.3 0.5 HD3 B:LYS22 4.4 44.2 1.0 CB C:GLU27 4.5 22.1 1.0 NZ B:LYS22 4.6 72.2 1.0 CE1 C:HIS28 4.6 19.8 0.7 HB3 C:GLU24 4.7 19.4 0.5 CA C:GLU24 4.8 18.1 0.5 CA C:GLU24 4.8 17.9 0.5 HB3 C:GLU24 4.8 19.9 0.5 HZ2 B:LYS22 4.8 72.3 1.0 HG3 C:GLU27 4.8 26.1 1.0 HG3 C:GLU24 4.9 30.4 0.5 CB C:GLU24 4.9 19.5 0.5 CB C:GLU24 4.9 19.9 0.5 HG2 C:GLU24 4.9 29.4 0.5 O1 C:PEG103 4.9 50.0 1.0 HG2 C:GLU27 4.9 26.4 1.0 HZ1 B:LYS22 5.0 72.2 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