Chlorine in PDB 6agn: Structure of Hewl Co-Crystallised with Cinnamaldehyde

All present enzymatic activity of Structure of Hewl Co-Crystallised with Cinnamaldehyde:
3.2.1.17;

The structure of Structure of Hewl Co-Crystallised with Cinnamaldehyde, PDB code: 6agn was solved by A.Seyedarabi, Z.Seraj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.10 / 1.08
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.751, 78.751, 37.100, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.4

The structure of Structure of Hewl Co-Crystallised with Cinnamaldehyde also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Structure of Hewl Co-Crystallised with Cinnamaldehyde (pdb code 6agn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Hewl Co-Crystallised with Cinnamaldehyde, PDB code: 6agn:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Hewl Co-Crystallised with Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Hewl Co-Crystallised with Cinnamaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:12.7 occ:1.00 OH A:TYR23 3.0 10.1 1.0 O A:HOH428 3.1 23.5 1.0 O A:HOH383 3.2 12.7 1.0 CZ A:TYR23 3.7 9.3 1.0 CE2 A:TYR23 3.7 8.8 1.0 CA A:GLY104 4.1 8.9 1.0 O A:HOH493 4.2 41.9 1.0 O A:ARG21 4.6 12.6 1.0 N A:GLY104 4.7 10.7 1.0 CD2 A:TYR23 4.9 9.3 1.0 CE1 A:TYR23 5.0 8.9 1.0

Chlorine binding site 2 out of 3 in the Structure of Hewl Co-Crystallised with Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Hewl Co-Crystallised with Cinnamaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:15.0 occ:1.00 O A:HOH465 2.9 30.5 1.0 OG A:SER24 3.0 13.5 1.0 N A:GLY26 3.2 9.8 1.0 CB A:SER24 3.5 12.1 1.0 CA A:GLY26 3.5 9.4 1.0 CA A:GLN121 3.6 13.7 1.0 CD1 A:ILE124 3.7 22.1 1.0 CB A:GLN121 3.9 16.1 1.0 N A:GLN121 3.9 13.7 1.0 CG A:GLN121 4.2 22.3 1.0 CG1 A:ILE124 4.2 16.6 1.0 CG2 A:VAL120 4.2 13.4 1.0 N A:LEU25 4.2 10.6 1.0 C A:VAL120 4.2 11.3 1.0 O A:VAL120 4.3 11.7 1.0 C A:LEU25 4.3 9.8 1.0 C A:SER24 4.4 9.5 1.0 C A:GLY26 4.5 8.3 1.0 CA A:SER24 4.6 10.6 1.0 N A:ASN27 4.6 8.8 1.0 CA A:LEU25 4.7 10.3 1.0 O A:HOH301 4.8 25.1 1.0 O A:HOH452 4.8 23.0 1.0 C A:GLN121 4.9 11.8 1.0 O A:SER24 4.9 10.8 1.0

Chlorine binding site 3 out of 3 in the Structure of Hewl Co-Crystallised with Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Hewl Co-Crystallised with Cinnamaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:11.9 occ:1.00 O A:HOH361 3.1 9.7 1.0 O A:HOH443 3.2 21.3 1.0 O A:HOH475 3.2 19.7 1.0 N A:THR69 3.2 9.1 1.0 O A:THR69 3.4 10.4 1.0 O A:HOH362 3.4 25.2 1.0 C A:GLY67 3.5 9.1 1.0 N A:ARG68 3.5 9.3 1.0 CA A:GLY67 3.6 9.8 1.0 C A:THR69 3.7 9.2 1.0 N A:GLY67 3.7 9.0 1.0 OG A:SER72 3.7 11.3 1.0 OD1 A:ASN65 3.7 10.4 1.0 CA A:THR69 3.9 9.3 1.0 O A:HOH405 4.0 11.4 1.0 O A:GLY67 4.2 12.0 1.0 OD1 A:ASP66 4.3 8.3 1.0 C A:ARG68 4.3 10.7 1.0 CB A:THR69 4.3 8.9 1.0 CA A:ARG68 4.4 9.9 1.0 O A:HOH516 4.4 34.0 1.0 N A:PRO70 4.5 10.3 1.0 NA A:NA206 4.7 9.5 1.0 C A:ASP66 4.8 8.5 1.0 OG1 A:THR69 4.9 8.9 1.0 CG A:ASN65 4.9 9.9 1.0 N A:ASP66 4.9 7.6 1.0 CB A:SER72 4.9 11.1 1.0 O A:HOH319 5.0 12.4 0.5

A.Seyedarabi, Z.Seraj. Structure of Hewl Co-Crystallised with Cinnamaldehyde To Be Published.