Chlorine in PDB 6agr: Structure of Hewl Co-Crystallised with Phenylethyl Alcohol

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

The structure of Structure of Hewl Co-Crystallised with Phenylethyl Alcohol, PDB code: 6agr 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)	55.52 / 1.22
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.520, 78.520, 36.760, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 18.2

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

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Structure of Hewl Co-Crystallised with Phenylethyl Alcohol (pdb code 6agr). 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 Phenylethyl Alcohol, PDB code: 6agr:
Jump to Chlorine binding site number: 1; 2; 3;

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


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 Phenylethyl Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:13.5 occ:1.00 OH A:TYR23 3.0 11.0 1.0 O A:HOH417 3.1 30.6 1.0 O A:HOH369 3.2 13.6 1.0 CE2 A:TYR23 3.7 9.8 1.0 CZ A:TYR23 3.7 9.7 1.0 CA A:GLY104 4.1 11.3 1.0 O A:ARG21 4.5 13.9 1.0 N A:GLY104 4.7 11.8 1.0 CE1 A:TYR23 4.9 9.3 1.0 CD2 A:TYR23 4.9 9.8 1.0

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


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 Phenylethyl Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:18.6 occ:1.00 OG A:SER24 3.0 18.7 1.0 O A:HOH441 3.1 34.4 1.0 N A:GLY26 3.2 12.0 1.0 CB A:SER24 3.5 17.0 1.0 CA A:GLY26 3.5 12.1 1.0 CA A:GLN121 3.6 18.3 1.0 CB A:GLN121 3.9 21.1 1.0 CD1 A:ILE124 3.9 27.4 1.0 N A:GLN121 3.9 16.5 1.0 N A:LEU25 4.1 13.0 1.0 CG2 A:VAL120 4.2 16.0 1.0 CG A:GLN121 4.2 24.7 1.0 CG1 A:ILE124 4.3 22.3 1.0 C A:LEU25 4.3 12.7 1.0 O A:VAL120 4.3 14.7 1.0 C A:SER24 4.3 13.5 1.0 C A:VAL120 4.3 14.2 1.0 CA A:SER24 4.5 13.8 1.0 C A:GLY26 4.6 10.6 1.0 CA A:LEU25 4.7 12.9 1.0 N A:ASN27 4.7 10.4 1.0 O A:SER24 4.7 13.2 1.0 C A:GLN121 4.9 14.8 1.0

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


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 Phenylethyl Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:14.3 occ:1.00 O A:HOH473 3.1 19.4 1.0 O A:HOH365 3.1 11.2 1.0 O A:HOH429 3.2 21.7 1.0 N A:THR69 3.3 10.7 1.0 O A:HOH345 3.3 27.9 1.0 O A:THR69 3.4 11.7 1.0 N A:ARG68 3.5 11.6 1.0 C A:GLY67 3.5 12.6 1.0 CA A:GLY67 3.6 12.5 1.0 OG A:SER72 3.7 12.2 1.0 N A:GLY67 3.7 10.5 1.0 OD1 A:ASN65 3.7 13.1 1.0 C A:THR69 3.7 11.3 1.0 CA A:THR69 3.9 10.8 1.0 O A:HOH406 4.0 14.1 1.0 O A:GLY67 4.2 14.2 1.0 CB A:THR69 4.2 10.4 1.0 OD1 A:ASP66 4.3 9.3 1.0 C A:ARG68 4.3 12.3 1.0 O A:HOH494 4.3 25.6 1.0 CA A:ARG68 4.4 12.4 1.0 N A:PRO70 4.6 12.9 1.0 NA A:NA207 4.7 10.8 1.0 C A:ASP66 4.8 9.8 1.0 O A:HOH392 4.8 19.7 0.5 OG1 A:THR69 4.9 10.1 1.0 CG A:ASN65 4.9 11.4 1.0 N A:ASP66 4.9 9.1 1.0 CB A:SER72 4.9 12.2 1.0

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