Chlorine in PDB 8aut: WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C

The structure of WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C, PDB code: 8aut was solved by R.Buller, S.Hueppi, M.Voss, D.Schaub, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.17 / 2.69
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	106.458, 106.458, 385.22, 90, 90, 120
R / Rfree (%)	18.6 / 23.2

The structure of WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C (pdb code 8aut). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C, PDB code: 8aut:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:97.2 occ:1.00 ZN A:ZN301 2.4 81.0 1.0 HE2 A:HIS259 2.6 30.0 0.0 O2 A:AKG303 2.7 123.8 1.0 HE2 A:HIS164 2.8 30.0 0.0 HE1 A:PHE276 2.8 88.1 1.0 OG A:SER189 3.0 74.0 1.0 HE1 A:HIS259 3.1 67.7 1.0 HE2 A:PHE169 3.1 84.0 1.0 HG A:SER189 3.1 30.0 0.0 HD2 A:HIS164 3.2 61.8 1.0 NE2 A:HIS259 3.2 66.0 1.0 NE2 A:HIS164 3.5 58.1 1.0 CE1 A:HIS259 3.5 65.8 1.0 HA3 A:GLY166 3.5 76.9 1.0 HA2 A:GLY166 3.6 78.2 1.0 CD2 A:HIS164 3.7 59.6 1.0 O A:HOH405 3.7 64.4 1.0 CE1 A:PHE276 3.8 93.9 1.0 CE2 A:PHE169 3.9 85.0 1.0 CA A:GLY166 4.0 77.3 1.0 C1 A:AKG303 4.0 130.6 1.0 HA3 A:GLY254 4.0 65.5 1.0 CB A:SER189 4.2 69.5 1.0 HD1 A:PHE276 4.2 78.9 1.0 HB3 A:SER189 4.2 70.8 1.0 O A:GLY254 4.3 67.5 1.0 N A:GLY166 4.3 81.5 1.0 HD2 A:PHE169 4.4 85.7 1.0 CD1 A:PHE276 4.5 77.3 1.0 H A:GLY166 4.5 79.2 1.0 CD2 A:PHE169 4.6 85.6 1.0 HZ A:PHE169 4.6 86.5 1.0 H17 A:OAU304 4.6 99.9 1.0 O5 A:AKG303 4.6 77.5 1.0 CD2 A:HIS259 4.6 63.4 1.0 HB2 A:SER189 4.6 70.8 1.0 C A:GLY254 4.6 66.2 1.0 OE1 A:GLN187 4.6 95.5 1.0 CZ A:PHE169 4.6 89.1 1.0 HZ A:PHE276 4.7 89.9 1.0 CZ A:PHE276 4.7 93.5 1.0 CE1 A:HIS164 4.7 58.7 1.0 C2 A:AKG303 4.8 95.2 1.0 ND1 A:HIS259 4.8 71.0 1.0 CA A:GLY254 4.8 67.3 1.0 O1 A:AKG303 4.9 164.3 1.0 C A:VAL165 4.9 79.6 1.0 HA A:VAL165 4.9 78.8 1.0

Chlorine binding site 2 out of 4 in the WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:129.8 occ:1.00 ZN B:ZN301 2.4 87.6 1.0 HE1 B:PHE276 2.4 95.3 1.0 OG B:SER189 2.8 76.7 1.0 O1 B:AKG303 2.9 110.9 1.0 HE2 B:HIS259 2.9 30.0 0.0 HG B:SER189 3.0 30.0 0.0 HE2 B:PHE169 3.1 121.9 1.0 HE2 B:HIS164 3.2 30.0 0.0 HE1 B:HIS259 3.3 78.7 1.0 HA3 B:GLY166 3.4 83.9 1.0 CE1 B:PHE276 3.4 99.0 1.0 NE2 B:HIS259 3.5 76.7 1.0 HA2 B:GLY166 3.6 85.3 1.0 HD2 B:HIS164 3.6 75.3 1.0 CE1 B:HIS259 3.7 76.5 1.0 HD1 B:PHE276 3.8 87.0 1.0 CE2 B:PHE169 3.8 123.1 1.0 NE2 B:HIS164 3.8 75.0 1.0 HE21 B:GLN187 3.8 30.0 0.0 HE22 B:GLN187 3.8 30.0 0.0 CA B:GLY166 3.9 87.0 1.0 CD1 B:PHE276 4.0 83.9 1.0 HA3 B:GLY254 4.1 85.2 1.0 CB B:SER189 4.1 71.1 1.0 CD2 B:HIS164 4.1 73.4 1.0 C1 B:AKG303 4.1 106.7 1.0 HB3 B:SER189 4.1 72.0 1.0 NE2 B:GLN187 4.2 98.5 1.0 HD2 B:PHE169 4.3 124.6 1.0 N B:GLY166 4.3 85.9 1.0 O B:GLY254 4.4 90.7 1.0 CZ B:PHE276 4.4 99.5 1.0 HZ B:PHE276 4.4 98.2 1.0 CD2 B:PHE169 4.4 130.2 1.0 H B:GLY166 4.5 85.4 1.0 HB2 B:SER189 4.5 72.3 1.0 C B:GLY254 4.6 84.4 1.0 HZ B:PHE169 4.7 119.5 1.0 CZ B:PHE169 4.7 121.4 1.0 H17 B:OAU304 4.7 120.9 1.0 CA B:GLY254 4.8 85.0 1.0 O5 B:AKG303 4.8 95.0 1.0 CD2 B:HIS259 4.9 84.1 1.0 H24 B:OAU304 4.9 90.0 1.0 C2 B:AKG303 5.0 99.7 1.0 O2 B:AKG303 5.0 100.5 1.0

Chlorine binding site 3 out of 4 in the WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:112.5 occ:1.00 ZN C:ZN301 2.5 90.3 1.0 HE1 C:PHE276 2.6 103.6 1.0 O2 C:AKG303 2.8 118.5 1.0 HE2 C:HIS259 2.8 30.0 0.0 OG C:SER189 2.9 91.6 1.0 HE2 C:PHE169 3.0 101.3 1.0 HE2 C:HIS164 3.0 30.0 0.0 HG C:SER189 3.2 30.0 0.0 HE1 C:HIS259 3.2 92.8 1.0 HD2 C:HIS164 3.4 77.8 1.0 HA3 C:GLY166 3.4 88.7 1.0 NE2 C:HIS259 3.4 82.8 1.0 CE1 C:PHE276 3.5 108.9 1.0 HA2 C:GLY166 3.5 90.0 1.0 NE2 C:HIS164 3.6 77.0 1.0 CE1 C:HIS259 3.6 94.4 1.0 CE2 C:PHE169 3.7 103.7 1.0 CD2 C:HIS164 3.8 75.7 1.0 CA C:GLY166 3.9 90.8 1.0 HE22 C:GLN187 4.0 30.0 0.0 HD1 C:PHE276 4.0 96.8 1.0 C1 C:AKG303 4.0 115.3 1.0 HE21 C:GLN187 4.0 30.0 0.0 CB C:SER189 4.1 85.8 1.0 HB3 C:SER189 4.1 86.0 1.0 HA3 C:GLY254 4.2 82.0 1.0 CD1 C:PHE276 4.2 97.6 1.0 HD2 C:PHE169 4.2 102.1 1.0 N C:GLY166 4.3 92.1 1.0 NE2 C:GLN187 4.4 86.7 1.0 O C:GLY254 4.4 86.1 1.0 CD2 C:PHE169 4.4 102.9 1.0 HZ C:PHE276 4.4 100.8 1.0 H C:GLY166 4.4 91.9 1.0 CZ C:PHE276 4.5 101.9 1.0 O5 C:AKG303 4.5 91.1 1.0 HZ C:PHE169 4.6 104.4 1.0 HB2 C:SER189 4.6 86.4 1.0 H17 C:OAU304 4.6 113.2 1.0 CZ C:PHE169 4.6 103.8 1.0 C C:GLY254 4.7 83.7 1.0 H24 C:OAU304 4.7 99.7 1.0 C2 C:AKG303 4.7 100.2 1.0 CD2 C:HIS259 4.8 87.3 1.0 O1 C:AKG303 4.8 127.4 1.0 CA C:GLY254 4.9 82.4 1.0 C C:VAL165 4.9 95.1 1.0 CE1 C:HIS164 4.9 78.5 1.0 ND1 C:HIS259 5.0 97.8 1.0

Chlorine binding site 4 out of 4 in the WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of WELO5* L221A Bound to Zn(II), Cl, 2-Oxoglutarate, and 12-Epi- Hapalindole C within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:90.7 occ:1.00 ZN D:ZN301 2.5 81.0 1.0 HE1 D:PHE276 2.6 80.8 1.0 HE2 D:HIS259 2.8 30.0 0.0 OG D:SER189 2.8 76.9 1.0 O1 D:AKG303 2.9 100.9 1.0 HE2 D:HIS164 3.0 30.0 0.0 HG D:SER189 3.0 30.0 0.0 HE2 D:PHE169 3.1 90.0 1.0 HE1 D:HIS259 3.2 76.4 1.0 HD2 D:HIS164 3.4 71.1 1.0 NE2 D:HIS259 3.4 77.6 1.0 HA3 D:GLY166 3.4 78.9 1.0 CE1 D:PHE276 3.5 81.8 1.0 NE2 D:HIS164 3.6 65.8 1.0 HA2 D:GLY166 3.6 80.5 1.0 CE1 D:HIS259 3.6 73.4 1.0 CD2 D:HIS164 3.8 71.2 1.0 O D:HOH406 3.8 60.8 1.0 CE2 D:PHE169 3.9 90.7 1.0 CA D:GLY166 3.9 82.2 1.0 HD1 D:PHE276 4.0 79.0 1.0 HE21 D:GLN187 4.0 30.0 0.0 HE22 D:GLN187 4.1 30.0 0.0 HA3 D:GLY254 4.1 64.2 1.0 CB D:SER189 4.1 72.2 1.0 HB3 D:SER189 4.1 73.1 1.0 CD1 D:PHE276 4.2 79.3 1.0 C1 D:AKG303 4.2 97.8 1.0 HD2 D:PHE169 4.3 93.7 1.0 N D:GLY166 4.3 79.6 1.0 O D:GLY254 4.4 68.6 1.0 NE2 D:GLN187 4.4 81.2 1.0 HZ D:PHE276 4.5 83.3 1.0 CZ D:PHE276 4.5 81.9 1.0 H D:GLY166 4.5 79.7 1.0 CD2 D:PHE169 4.5 94.6 1.0 HB2 D:SER189 4.5 73.1 1.0 H17 D:OAU304 4.6 92.7 1.0 C D:GLY254 4.6 70.7 1.0 H24 D:OAU304 4.7 89.5 1.0 HZ D:PHE169 4.7 92.8 1.0 CD2 D:HIS259 4.7 75.2 1.0 CZ D:PHE169 4.7 93.7 1.0 CA D:GLY254 4.8 65.3 1.0 CE1 D:HIS164 4.9 63.2 1.0 ND1 D:HIS259 4.9 78.7 1.0 O2 D:AKG303 5.0 99.8 1.0 C D:VAL165 5.0 82.1 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