Chlorine in PDB 7vdo: Crystal Structure of Kred F147L/L153Q/Y190P Variant

The structure of Crystal Structure of Kred F147L/L153Q/Y190P Variant, PDB code: 7vdo was solved by J.Cui, X.Huang, B.Wang, H.Zhao, J.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.90 / 1.86
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.61, 55.44, 128.95, 90, 103.94, 90
R / Rfree (%)	15.8 / 19.8

The structure of Crystal Structure of Kred F147L/L153Q/Y190P Variant also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Kred F147L/L153Q/Y190P Variant (pdb code 7vdo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Kred F147L/L153Q/Y190P Variant, PDB code: 7vdo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Kred F147L/L153Q/Y190P Variant


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 Kred F147L/L153Q/Y190P Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:45.8 occ:1.00 O A:HOH470 2.8 24.2 1.0 N A:VAL84 2.8 27.8 1.0 OE1 A:GLU78 2.9 33.4 1.0 CG A:GLU78 3.2 35.9 1.0 CD A:GLU78 3.4 47.0 1.0 CB A:VAL84 3.4 25.9 1.0 CG2 A:VAL84 3.4 22.2 1.0 CA A:VAL84 3.7 23.1 1.0 CA A:PRO83 3.7 25.4 1.0 C A:PRO83 3.7 23.0 1.0 O A:HOH445 4.0 40.7 1.0 CD2 A:PHE74 4.1 23.8 1.0 CB A:ARG128 4.2 21.4 1.0 O A:VAL84 4.2 20.8 1.0 CB A:PRO83 4.4 23.8 1.0 O A:ARG128 4.5 25.3 1.0 CD A:ARG128 4.5 26.5 1.0 C A:VAL84 4.5 18.3 1.0 OE2 A:GLU78 4.6 35.7 1.0 CB A:GLU78 4.6 28.4 1.0 CE2 A:PHE74 4.6 24.7 1.0 CG A:ARG128 4.8 27.4 1.0 CG1 A:VAL84 4.8 21.2 1.0 O A:GLY82 4.8 27.7 1.0 O A:PRO83 4.9 24.9 1.0 N A:PRO83 4.9 28.9 1.0 O A:PHE74 4.9 23.4 1.0 C A:ARG128 5.0 24.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Kred F147L/L153Q/Y190P Variant


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 Kred F147L/L153Q/Y190P Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:50.6 occ:1.00 O B:ARG39 3.8 30.8 1.0 CA B:ARG39 3.8 26.3 1.0 NE2 B:GLN61 3.9 35.6 1.0 CB B:ARG39 3.9 25.4 1.0 CG B:ARG39 3.9 24.8 1.0 CG B:GLN61 4.0 25.6 1.0 N B:ASP63 4.2 19.6 1.0 O B:HOH505 4.2 48.3 1.0 CD B:GLN61 4.2 36.5 1.0 C B:ARG39 4.3 32.5 1.0 O B:HOH412 4.3 25.6 1.0 CB B:ASP63 4.4 24.8 1.0 C B:HIS62 4.6 27.1 1.0 CA B:ASP63 4.7 25.0 1.0 N B:HIS62 4.8 23.8 1.0 O B:GLY38 4.9 23.4 1.0 CA B:HIS62 4.9 20.6 1.0 CD B:ARG39 4.9 30.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Kred F147L/L153Q/Y190P Variant


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 Kred F147L/L153Q/Y190P Variant within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:41.4 occ:1.00 CG C:MET141 3.2 20.3 0.4 N C:SER143 3.2 19.3 1.0 CB C:SER143 3.5 26.9 1.0 CA C:SER143 3.5 19.5 1.0 O C:HOH504 3.6 34.4 1.0 NZ C:LYS160 3.6 25.5 1.0 C C:MET141 3.7 23.2 0.6 C C:MET141 3.7 23.2 0.4 N C:SER142 3.7 23.9 1.0 CD C:PRO188 3.8 18.9 1.0 CB C:MET141 3.8 21.8 0.4 CB C:MET141 3.8 21.7 0.6 O C:MET141 3.8 22.2 0.6 CE C:LYS160 3.9 24.6 1.0 O C:MET141 3.9 22.2 0.4 C C:SER142 4.0 26.7 1.0 OH C:TYR156 4.0 25.8 1.0 CG C:PRO188 4.1 26.6 1.0 CA C:SER142 4.2 19.5 1.0 CA C:MET141 4.2 21.6 0.4 CA C:MET141 4.2 21.6 0.6 SD C:MET141 4.3 28.6 0.4 OG C:SER143 4.4 22.8 1.0 O C:HOH437 4.5 39.6 1.0 CD C:LYS160 4.6 24.4 1.0 CE C:MET141 4.7 25.5 0.6 O C:VAL186 4.7 20.6 1.0 O C:SER142 4.9 29.6 1.0

X.Huang, J.Feng, J.Cui, G.Jiang, W.Harrison, X.Zang, J.Zhou, B.Wang, H.Zhao. Photoinduced Chemomimetic Biocatalysis For Enantioselective Intermolecular Radical Conjugate Addition Nat Catal 2022.
ISSN: ESSN 2520-1158
DOI: 10.1038/S41929-022-00777-4