Chlorine in PDB 8w0o: Gdh-105 Crystal Structure

All present enzymatic activity of Gdh-105 Crystal Structure:
1.1.1.47;

The structure of Gdh-105 Crystal Structure, PDB code: 8w0o was solved by T.S.Peat, J.Newman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.00 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.336, 120.428, 125.775, 90, 101.89, 90
R / Rfree (%)	17.3 / 19.7

The binding sites of Chlorine atom in the Gdh-105 Crystal Structure (pdb code 8w0o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Gdh-105 Crystal Structure, PDB code: 8w0o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Gdh-105 Crystal Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Gdh-105 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:21.1 occ:1.00 OG H:SER255 3.0 27.0 1.0 OG A:SER255 3.0 25.8 1.0 N A:SER255 3.4 19.2 1.0 N H:SER255 3.5 20.4 1.0 CB A:SER255 3.5 23.3 1.0 CD A:PRO254 3.6 21.5 1.0 CB H:SER255 3.6 25.1 1.0 CD H:PRO254 3.6 20.5 1.0 N A:PRO254 3.7 18.7 1.0 CA A:TYR253 3.7 15.7 1.0 N H:PRO254 3.7 18.3 1.0 C A:TYR253 3.7 18.1 1.0 CA H:TYR253 3.8 14.1 1.0 C H:TYR253 3.8 15.7 1.0 CB A:TYR253 4.1 16.0 1.0 CA A:SER255 4.1 20.4 1.0 CG A:PRO254 4.1 23.4 1.0 CA H:SER255 4.1 21.4 1.0 CB H:TYR253 4.1 14.3 1.0 CD2 H:TYR253 4.2 16.3 1.0 CG H:PRO254 4.2 25.1 1.0 CD2 A:TYR253 4.2 15.0 1.0 O A:TYR253 4.4 17.4 1.0 C A:PRO254 4.4 20.7 1.0 O H:TYR253 4.5 16.9 1.0 C H:PRO254 4.5 22.5 1.0 CA A:PRO254 4.5 22.0 1.0 CG A:TYR253 4.6 14.2 1.0 CG H:TYR253 4.6 14.9 1.0 CA H:PRO254 4.6 22.9 1.0 CB A:PRO254 5.0 23.9 1.0 CD1 A:PHE256 5.0 19.5 1.0

Chlorine binding site 2 out of 4 in the Gdh-105 Crystal Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Gdh-105 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:21.9 occ:1.00 OG C:SER255 3.0 30.8 1.0 OG B:SER255 3.0 29.4 1.0 N B:SER255 3.4 22.8 1.0 N C:SER255 3.5 24.5 1.0 CB C:SER255 3.5 27.5 1.0 CB B:SER255 3.6 25.6 1.0 CD B:PRO254 3.6 20.2 1.0 CD C:PRO254 3.6 23.9 1.0 N B:PRO254 3.7 21.1 1.0 N C:PRO254 3.7 23.9 1.0 CA B:TYR253 3.8 17.3 1.0 CA C:TYR253 3.8 16.0 1.0 C B:TYR253 3.8 20.4 1.0 C C:TYR253 3.8 19.7 1.0 CB B:TYR253 4.1 16.9 1.0 CA B:SER255 4.1 24.0 1.0 CA C:SER255 4.1 23.9 1.0 CB C:TYR253 4.1 16.1 1.0 CG C:PRO254 4.1 26.7 1.0 CG B:PRO254 4.1 23.9 1.0 CD2 C:TYR253 4.2 14.0 1.0 CD2 B:TYR253 4.2 15.1 1.0 O B:TYR253 4.4 23.4 1.0 O C:TYR253 4.5 19.4 1.0 C B:PRO254 4.5 25.0 1.0 C C:PRO254 4.5 23.7 1.0 CA B:PRO254 4.6 23.4 1.0 CG B:TYR253 4.6 16.0 1.0 CG C:TYR253 4.6 15.0 1.0 CA C:PRO254 4.6 24.5 1.0 CD1 B:PHE256 5.0 21.9 1.0

Chlorine binding site 3 out of 4 in the Gdh-105 Crystal Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Gdh-105 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:22.7 occ:1.00 OG D:SER255 3.0 28.2 1.0 OG F:SER255 3.1 23.1 1.0 N D:SER255 3.4 22.3 1.0 N F:SER255 3.5 19.9 1.0 CB D:SER255 3.5 24.2 1.0 CD F:PRO254 3.6 21.5 1.0 CB F:SER255 3.6 21.7 1.0 CD D:PRO254 3.7 26.8 1.0 N F:PRO254 3.7 19.2 1.0 CA F:TYR253 3.7 16.2 1.0 N D:PRO254 3.7 25.0 1.0 CA D:TYR253 3.8 16.2 1.0 C F:TYR253 3.8 17.4 1.0 C D:TYR253 3.8 19.6 1.0 CB D:TYR253 4.0 15.0 1.0 CA D:SER255 4.1 23.2 1.0 CD2 D:TYR253 4.1 13.4 1.0 CB F:TYR253 4.1 14.7 1.0 CG F:PRO254 4.1 22.6 1.0 CA F:SER255 4.2 20.2 1.0 CD2 F:TYR253 4.2 14.5 1.0 CG D:PRO254 4.2 30.0 1.0 O D:TYR253 4.4 22.3 1.0 C D:PRO254 4.4 27.0 1.0 O F:TYR253 4.4 18.2 1.0 CG D:TYR253 4.5 14.3 1.0 C F:PRO254 4.5 21.0 1.0 CG F:TYR253 4.6 14.1 1.0 CA D:PRO254 4.6 29.4 1.0 CA F:PRO254 4.6 21.7 1.0 N F:TYR253 5.0 15.0 1.0 CB D:PRO254 5.0 28.2 1.0

Chlorine binding site 4 out of 4 in the Gdh-105 Crystal Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Gdh-105 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:22.7 occ:1.00 OG E:SER255 3.0 26.4 1.0 OG G:SER255 3.1 25.6 1.0 N E:SER255 3.5 22.3 1.0 N G:SER255 3.5 22.1 1.0 CB E:SER255 3.5 25.3 1.0 CB G:SER255 3.6 21.4 1.0 CD G:PRO254 3.6 24.7 1.0 CD E:PRO254 3.7 24.3 1.0 N G:PRO254 3.7 22.4 1.0 CA G:TYR253 3.7 17.1 1.0 CA E:TYR253 3.7 17.3 1.0 N E:PRO254 3.7 22.2 1.0 C G:TYR253 3.8 18.5 1.0 C E:TYR253 3.8 18.1 1.0 CB E:TYR253 4.1 17.4 1.0 CB G:TYR253 4.1 15.9 1.0 CD2 E:TYR253 4.1 16.1 1.0 CA E:SER255 4.1 23.9 1.0 CA G:SER255 4.1 22.8 1.0 CG G:PRO254 4.1 24.9 1.0 CD2 G:TYR253 4.2 17.5 1.0 CG E:PRO254 4.2 26.1 1.0 O G:TYR253 4.4 20.3 1.0 O E:TYR253 4.4 21.6 1.0 C G:PRO254 4.5 20.4 1.0 CG E:TYR253 4.5 17.0 1.0 C E:PRO254 4.5 23.9 1.0 CG G:TYR253 4.5 17.3 1.0 CA G:PRO254 4.6 22.5 1.0 CA E:PRO254 4.6 27.1 1.0 N G:TYR253 5.0 16.4 1.0

X.Yi, F.Kleinbeck, C.Ching, L.Boghospor, S.Gomes, O.Alvizo, T.Allmendinger, J.Fell, N.Subramanian, M.Li, R.Garcia, J.Riggins, D.Entwistle, Y.Richter, D.Gschwend, L.Lauener, T.S.Peat, H.Lebhar, T.Schlama, T.Ruch. Enhancing the Imine Reductase Activity of A Promiscuous Glucose Dehydrogenase For Scalable Manufacturing of A Chiral Neprilysin Inhibitor Precursor Acs Catalysis V. 14 7087 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.3C05615