Chlorine in PDB 6a4p: Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes

All present enzymatic activity of Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes:
3.2.1.17;

The structure of Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes, PDB code: 6a4p was solved by R.Tushar, R.M.Kini, C.Y.Koh, M.V.Hosur, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.35 / 1.76
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.280, 78.280, 36.960, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 19.8

The structure of Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes (pdb code 6a4p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes, PDB code: 6a4p:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl212 b:27.9 occ:1.00 O A:HOH311 3.1 34.1 1.0 N A:ILE88 3.3 15.8 1.0 O A:HOH314 3.5 22.3 1.0 CG1 A:ILE88 3.7 14.3 1.0 CA A:ASP87 3.8 18.9 1.0 OD1 A:ASP87 3.9 22.4 1.0 CE1 A:HIS15 4.0 20.1 1.0 C A:ASP87 4.1 17.3 1.0 O A:SER86 4.1 19.7 1.0 NH2 A:ARG14 4.1 31.1 1.0 CG2 A:ILE88 4.2 14.6 1.0 CG A:ASP87 4.2 21.5 1.0 CZ A:PHE3 4.2 13.0 1.0 CB A:ILE88 4.2 14.6 1.0 CB A:ALA11 4.3 13.1 1.0 CA A:ILE88 4.3 14.8 1.0 CD1 A:ILE88 4.5 14.8 1.0 CB A:ASP87 4.5 20.2 1.0 OD2 A:ASP87 4.7 22.8 1.0 ND1 A:HIS15 4.8 19.9 1.0 CE2 A:PHE3 4.8 12.9 1.0 N A:ASP87 4.8 18.5 1.0 C A:SER86 4.9 18.9 1.0 NE2 A:HIS15 4.9 20.1 1.0

Chlorine binding site 2 out of 3 in the Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl213 b:23.2 occ:1.00 O A:HOH410 3.1 33.5 1.0 N A:GLY26 3.1 9.8 1.0 OG A:SER24 3.1 11.6 1.0 CA A:GLY26 3.4 9.9 1.0 CB A:SER24 3.5 11.4 1.0 CA A:GLN121 3.6 13.7 1.0 CD1 A:ILE124 3.9 15.2 1.0 N A:GLN121 4.0 13.6 1.0 CB A:GLN121 4.1 14.1 1.0 N A:LEU25 4.2 11.6 1.0 CG1 A:ILE124 4.3 14.9 1.0 C A:VAL120 4.3 13.1 1.0 O A:VAL120 4.3 13.0 1.0 C A:LEU25 4.3 10.9 1.0 CG2 A:VAL120 4.3 11.6 1.0 C A:SER24 4.3 11.6 1.0 CA A:SER24 4.5 11.4 1.0 C A:GLY26 4.6 9.6 1.0 CA A:LEU25 4.7 11.6 1.0 N A:ASN27 4.7 9.2 1.0 C A:GLN121 4.8 13.5 1.0 O A:SER24 4.8 11.4 1.0 CB A:LEU25 4.9 12.3 1.0

Chlorine binding site 3 out of 3 in the Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hewl Crystals Soaked in 2.5M Guhcl For 40 Minutes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl214 b:24.5 occ:1.00 N A:VAL2 3.2 12.5 1.0 O A:VAL2 3.8 13.3 1.0 CA A:LYS1 3.9 12.7 1.0 C A:LYS1 4.0 12.8 1.0 CA A:VAL2 4.0 12.6 1.0 CG A:LYS1 4.2 14.9 1.0 CB A:VAL2 4.2 12.0 1.0 O A:HOH369 4.2 28.7 1.0 C A:VAL2 4.3 12.8 1.0 CB A:LYS1 4.6 13.9 1.0 CG2 A:VAL2 4.7 12.8 1.0

T.Raskar, C.Y.Koh, S.Niebling, R.M.Kini, M.V.Hosur. X-Ray Crystallographic Analysis of Time-Dependent Binding of Guanidine Hydrochloride to Hewl: First Steps During Protein Unfolding. Int. J. Biol. Macromol. V. 122 903 2019.
ISSN: ISSN 1879-0003
PubMed: 30412756
DOI: 10.1016/J.IJBIOMAC.2018.11.023