Chlorine in PDB 8acv: WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate

The structure of WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate, PDB code: 8acv was solved by R.Buller, S.Hueppi, M.Voss, T.Hayashi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.77 / 2.26
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	45.321, 83.097, 144.318, 90, 96.73, 90
R / Rfree (%)	19.5 / 23.6

The structure of WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate (pdb code 8acv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate, PDB code: 8acv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:66.9 occ:1.00 ZN A:ZN303 2.4 60.3 1.0 O2 A:AKG301 3.1 70.1 1.0 OG A:SER189 3.2 53.4 0.5 NE2 A:HIS259 3.3 57.8 1.0 CE1 A:HIS259 3.4 57.3 1.0 O A:HOH402 3.4 68.1 1.0 CE1 A:PHE276 3.4 59.7 1.0 CA A:GLY166 3.5 57.3 1.0 CE2 A:PHE169 3.6 76.8 1.0 NE2 A:HIS164 3.6 52.8 1.0 CD2 A:HIS164 3.6 53.4 1.0 N A:GLY166 3.8 57.0 1.0 O A:GLY254 4.0 56.0 1.0 OG A:SER189 4.2 55.2 0.5 CD1 A:PHE276 4.2 59.1 1.0 CD2 A:PHE169 4.3 74.0 1.0 C1 A:AKG301 4.3 70.9 1.0 CZ A:PHE276 4.3 58.3 1.0 CB A:SER189 4.4 51.5 0.5 C A:GLY254 4.4 56.4 1.0 CB A:SER189 4.4 52.2 0.5 CZ A:PHE169 4.5 75.0 1.0 CA A:GLY254 4.6 51.1 1.0 C A:VAL165 4.7 59.8 1.0 CD2 A:HIS259 4.7 58.1 1.0 ND1 A:HIS259 4.7 58.0 1.0 OE1 A:GLN187 4.7 66.5 1.0 CE1 A:HIS164 4.9 52.7 1.0 O5 A:AKG301 4.9 66.0 1.0 C A:GLY166 4.9 62.5 1.0 CG A:HIS164 5.0 52.5 1.0

Chlorine binding site 2 out of 2 in the WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of WELO5* Bound to Zn(II), Cl, and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:93.3 occ:1.00 ZN B:ZN304 2.5 74.7 1.0 OG B:SER189 3.2 88.1 1.0 O1 B:AKG301 3.2 85.2 1.0 CE1 B:HIS259 3.4 74.2 1.0 CE1 B:PHE276 3.5 89.5 1.0 NE2 B:HIS259 3.5 74.4 1.0 CA B:GLY166 3.5 83.0 1.0 NE2 B:HIS164 3.5 79.3 1.0 CE2 B:PHE169 3.5 101.5 1.0 CD2 B:HIS164 3.6 79.6 1.0 N B:GLY166 3.7 82.4 1.0 O B:GLY254 4.0 78.2 1.0 CD1 B:PHE276 4.0 88.8 1.0 NE2 B:GLN187 4.1 104.4 1.0 CD2 B:PHE169 4.2 98.8 1.0 C B:GLY254 4.3 78.9 1.0 C1 B:AKG301 4.5 85.6 1.0 CZ B:PHE169 4.5 99.5 1.0 CZ B:PHE276 4.5 89.0 1.0 CB B:SER189 4.5 78.7 1.0 CA B:GLY254 4.6 74.4 1.0 C B:VAL165 4.6 84.2 1.0 ND1 B:HIS259 4.7 74.8 1.0 CE1 B:HIS164 4.8 78.9 1.0 CD2 B:HIS259 4.9 74.6 1.0 C B:GLY166 4.9 89.2 1.0 CG B:HIS164 4.9 77.9 1.0 N B:GLY255 5.0 76.4 1.0

M.Voss, S.Huppi, D.Schaub, T.Hayashi, M.Ligibel, E.Sager, K.Schroer, R.Snajdrova, R.M.U.Buller. Enzyme Engineering Enables Inversion of Substrate Stereopreference of the Halogenase WELO5* Chemcatchem 2022.
ISSN: ESSN 1867-3899
DOI: 10.1002/CCTC.202201115