Chlorine in PDB 6i9w: Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant

The structure of Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant, PDB code: 6i9w was solved by T.Kluenemann, W.Blankenfeldt, A.Schallmey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.71 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	66.613, 107.422, 67.244, 90.00, 90.97, 90.00
R / Rfree (%)	13.8 / 15.9

The binding sites of Chlorine atom in the Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant (pdb code 6i9w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant, PDB code: 6i9w:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant


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 the Halohydrin Dehalogenase Hheg T123G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:18.0 occ:1.00 HG1 A:THR195 2.3 16.3 1.0 HA A:ASN196 2.8 16.3 1.0 HB2 A:MET198 2.9 20.2 1.0 HE1 A:PHE200 2.9 23.2 1.0 H A:MET198 3.0 20.3 1.0 HG2 A:MET198 3.1 21.0 1.0 OG1 A:THR195 3.1 13.6 1.0 O A:HOH522 3.2 22.9 1.0 O A:HOH597 3.2 33.4 1.0 HB2 A:PHE203 3.3 34.1 1.0 CA A:ASN196 3.5 13.6 1.0 HG3 A:MET198 3.5 21.0 1.0 CG A:MET198 3.6 17.5 1.0 CB A:MET198 3.6 16.8 1.0 N A:ASN196 3.7 12.1 1.0 HE1 A:TYR18 3.7 21.8 1.0 C A:ASN196 3.8 15.5 1.0 N A:MET198 3.8 16.9 1.0 H A:TYR197 3.8 18.5 1.0 CE1 A:PHE200 3.9 19.3 1.0 HB A:THR195 3.9 16.1 1.0 C A:THR195 3.9 13.2 1.0 N A:TYR197 3.9 15.4 1.0 HD1 A:PHE203 4.0 29.3 1.0 O A:HOH555 4.0 43.7 1.0 HO5 A:BU3301 4.0 37.9 1.0 O A:THR195 4.0 13.1 1.0 CB A:THR195 4.0 13.4 1.0 HH A:TYR18 4.1 21.2 1.0 H A:ASN196 4.1 14.6 1.0 CB A:PHE203 4.2 28.4 1.0 CA A:MET198 4.3 17.6 1.0 O A:ASN196 4.4 14.5 1.0 HB3 A:MET198 4.4 20.2 1.0 CD1 A:PHE203 4.4 24.4 1.0 HZ A:PHE200 4.5 22.7 1.0 OD1 A:ASN196 4.5 18.7 1.0 HB3 A:PHE203 4.5 34.1 1.0 HD1 A:PHE200 4.6 22.9 1.0 CG A:PHE203 4.6 26.3 1.0 CE1 A:TYR18 4.6 18.1 1.0 CA A:THR195 4.6 12.8 1.0 CZ A:PHE200 4.7 18.9 1.0 CD1 A:PHE200 4.7 19.1 1.0 O A:HOH421 4.8 16.6 1.0 C A:TYR197 4.8 16.3 1.0 CB A:ASN196 4.8 14.8 1.0 O5 A:BU3301 4.9 31.6 1.0 CA A:TYR197 4.9 16.4 1.0 OH A:TYR18 4.9 17.6 1.0 O A:MET198 5.0 20.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant


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 the Halohydrin Dehalogenase Hheg T123G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:19.6 occ:1.00 HG1 B:THR195 2.3 15.9 1.0 HA B:ASN196 2.8 17.4 1.0 HB2 B:MET198 2.9 19.9 1.0 HE1 B:PHE200 3.0 23.8 1.0 H B:MET198 3.0 20.2 1.0 HG2 B:MET198 3.1 20.1 1.0 OG1 B:THR195 3.1 13.2 1.0 O B:HOH534 3.3 25.5 1.0 O B:HOH588 3.3 44.6 1.0 HB2 B:PHE203 3.4 35.1 1.0 O B:HOH563 3.5 47.6 1.0 CA B:ASN196 3.5 14.5 1.0 HG3 B:MET198 3.6 20.1 1.0 CG B:MET198 3.6 16.7 1.0 CB B:MET198 3.7 16.5 1.0 H B:TYR197 3.7 19.4 1.0 HE1 B:TYR18 3.7 19.4 1.0 N B:MET198 3.8 16.9 1.0 N B:ASN196 3.8 12.5 1.0 C B:ASN196 3.8 14.2 1.0 N B:TYR197 3.9 16.2 1.0 HB B:THR195 3.9 13.9 1.0 CE1 B:PHE200 3.9 19.8 1.0 C B:THR195 3.9 12.8 1.0 HD1 B:PHE203 3.9 34.0 1.0 HO6 B:BU3301 4.0 34.9 1.0 CB B:THR195 4.0 11.6 1.0 O B:THR195 4.0 12.1 1.0 HH B:TYR18 4.1 20.2 1.0 H B:ASN196 4.2 15.0 1.0 CA B:MET198 4.3 16.9 1.0 CB B:PHE203 4.4 29.2 1.0 O B:ASN196 4.4 13.2 1.0 CD1 B:PHE203 4.4 28.3 1.0 HB3 B:MET198 4.4 19.9 1.0 HD1 B:PHE200 4.6 25.7 1.0 OD1 B:ASN196 4.6 17.7 1.0 CE1 B:TYR18 4.6 16.2 1.0 HZ B:PHE200 4.6 25.6 1.0 CA B:THR195 4.7 12.6 1.0 CG B:PHE203 4.7 28.1 1.0 CD1 B:PHE200 4.7 21.4 1.0 CZ B:PHE200 4.7 21.3 1.0 HB3 B:PHE203 4.7 35.1 1.0 C B:TYR197 4.7 18.0 1.0 O6 B:BU3301 4.8 29.0 1.0 CA B:TYR197 4.9 16.6 1.0 CB B:ASN196 4.9 14.3 1.0 O B:HOH419 4.9 17.4 1.0 OH B:TYR18 4.9 16.8 1.0 O B:MET198 4.9 21.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:14.6 occ:1.00 HG1 C:THR195 2.3 16.0 1.0 HA C:ASN196 2.8 12.9 1.0 H C:MET198 2.9 15.9 1.0 HB2 C:MET198 2.9 18.1 1.0 HE1 C:PHE200 2.9 19.9 1.0 HG2 C:MET198 3.0 17.8 1.0 OG1 C:THR195 3.1 13.3 1.0 O C:HOH597 3.2 27.1 1.0 HB2 C:PHE203 3.2 23.8 1.0 O C:HOH565 3.3 20.1 1.0 CA C:ASN196 3.5 10.7 1.0 CB C:MET198 3.6 15.1 1.0 CG C:MET198 3.6 14.8 1.0 N C:MET198 3.7 13.2 1.0 H C:TYR197 3.7 16.4 1.0 HG3 C:MET198 3.7 17.8 1.0 HE1 C:TYR18 3.7 18.5 1.0 C C:ASN196 3.7 13.1 1.0 N C:ASN196 3.7 11.8 1.0 N C:TYR197 3.8 13.6 1.0 CE1 C:PHE200 3.8 16.6 1.0 HD1 C:PHE203 3.9 18.8 1.0 HB C:THR195 3.9 15.4 1.0 C C:THR195 3.9 12.8 1.0 O C:THR195 4.1 12.4 1.0 CB C:THR195 4.1 12.8 1.0 HH C:TYR18 4.1 19.1 1.0 CB C:PHE203 4.2 19.8 1.0 HO6 C:BU3301 4.2 52.8 1.0 H C:ASN196 4.2 14.1 1.0 CA C:MET198 4.2 14.5 1.0 O C:HOH559 4.3 33.7 1.0 CD1 C:PHE203 4.4 15.7 1.0 O C:ASN196 4.4 13.5 1.0 HB3 C:MET198 4.4 18.1 1.0 HZ C:PHE200 4.5 21.0 1.0 HB3 C:PHE203 4.5 23.8 1.0 CG C:PHE203 4.5 17.0 1.0 OD1 C:ASN196 4.5 17.2 1.0 HD1 C:PHE200 4.5 22.0 1.0 CE1 C:TYR18 4.6 15.4 1.0 CZ C:PHE200 4.6 17.5 1.0 CA C:THR195 4.7 11.9 1.0 C C:TYR197 4.7 14.1 1.0 CD1 C:PHE200 4.7 18.3 1.0 O C:HOH425 4.8 18.8 1.0 CA C:TYR197 4.8 14.0 1.0 CB C:ASN196 4.8 12.9 1.0 O C:MET198 4.9 15.3 1.0 OH C:TYR18 4.9 15.9 1.0 HA C:MET198 5.0 17.5 1.0 O6 C:BU3301 5.0 44.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Halohydrin Dehalogenase Hheg T123G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:22.7 occ:1.00 HG1 D:THR195 2.3 18.3 1.0 HA D:ASN196 2.8 15.4 1.0 HB2 D:MET198 2.9 17.4 1.0 HG2 D:MET198 3.0 19.8 1.0 H D:MET198 3.1 17.4 1.0 HE1 D:PHE200 3.1 22.9 1.0 OG1 D:THR195 3.1 15.2 1.0 O D:HOH482 3.4 32.3 1.0 CA D:ASN196 3.5 12.9 1.0 CG D:MET198 3.5 16.5 1.0 HG3 D:MET198 3.5 19.8 1.0 HE1 D:TYR18 3.6 19.5 1.0 CB D:MET198 3.6 14.5 1.0 N D:ASN196 3.7 12.9 1.0 C D:ASN196 3.7 13.0 1.0 H D:TYR197 3.8 16.3 1.0 N D:MET198 3.8 14.5 1.0 HB D:THR195 3.8 16.6 1.0 N D:TYR197 3.9 13.6 1.0 C D:THR195 3.9 13.9 1.0 HO5 D:BU3301 3.9 56.4 1.0 CE1 D:PHE200 4.0 19.1 1.0 CB D:THR195 4.0 13.8 1.0 O D:THR195 4.1 13.5 1.0 HH D:TYR18 4.1 21.2 1.0 H D:ASN196 4.2 15.5 1.0 HB2 D:PHE203 4.2 26.4 1.0 HD1 D:PHE203 4.2 35.5 1.0 CA D:MET198 4.3 15.2 1.0 O D:ASN196 4.4 12.5 1.0 HB3 D:MET198 4.4 17.4 1.0 CE1 D:TYR18 4.5 16.3 1.0 HZ D:PHE200 4.5 23.0 1.0 CD1 D:PHE203 4.6 29.6 1.0 CA D:THR195 4.6 13.1 1.0 OD1 D:ASN196 4.6 15.6 1.0 CZ D:PHE200 4.7 19.1 1.0 C D:TYR197 4.8 14.5 1.0 O5 D:BU3301 4.8 47.0 1.0 HD1 D:PHE200 4.8 21.8 1.0 CB D:ASN196 4.9 13.3 1.0 CA D:TYR197 4.9 14.4 1.0 OH D:TYR18 4.9 17.6 1.0 CD1 D:PHE200 4.9 18.1 1.0 CB D:PHE203 4.9 22.0 1.0 CG D:PHE203 5.0 23.1 1.0

J.Solarczek, T.Klunemann, F.Brandt, P.Schrepfer, M.Wolter, C.R.Jacob, W.Blankenfeldt, A.Schallmey. Position 123 of Halohydrin Dehalogenase Hheg Plays An Important Role in Stability, Activity, and Enantioselectivity. Sci Rep V. 9 5106 2019.
ISSN: ESSN 2045-2322
PubMed: 30911023
DOI: 10.1038/S41598-019-41498-2