Chlorine in PDB 8bid: O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A

The structure of O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A, PDB code: 8bid was solved by E.M.Huber, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.4, 77.67, 167.33, 90, 95.49, 90
R / Rfree (%)	18 / 21.7

The structure of O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A also contains other interesting chemical elements:

Sodium

(Na)

19 atoms

The binding sites of Chlorine atom in the O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A (pdb code 8bid). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A, PDB code: 8bid:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:61.5 occ:1.00 OH B:TYR219 2.5 35.4 1.0 OD2 B:ASP205 2.6 37.3 1.0 NE2 B:HIS188 2.8 36.0 1.0 CZ B:TYR219 3.6 32.1 1.0 CG B:ASP205 3.6 37.3 1.0 CB B:ALA190 3.6 30.3 1.0 CE1 B:HIS188 3.7 38.2 1.0 CD2 B:HIS188 3.8 34.4 1.0 CE2 B:TYR219 3.8 31.5 1.0 CB B:ASP205 4.0 35.9 1.0 NH2 B:ARG165 4.1 41.0 1.0 CD1 B:ILE207 4.3 35.4 1.0 OD1 B:ASP205 4.8 35.5 1.0 CE1 B:TYR219 4.8 30.6 1.0 ND1 B:HIS188 4.9 41.9 1.0 CA B:ALA190 4.9 28.5 1.0 CG B:HIS188 4.9 38.7 1.0 CG1 B:ILE207 5.0 35.6 1.0

Chlorine binding site 2 out of 4 in the O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl403 b:62.1 occ:1.00 OH D:TYR219 2.5 32.9 1.0 NE2 D:HIS188 2.6 37.7 1.0 OD2 D:ASP205 2.7 40.4 1.0 O C:HOH502 3.0 37.5 1.0 CD2 D:HIS188 3.4 37.4 1.0 CZ D:TYR219 3.5 29.7 1.0 CE1 D:HIS188 3.6 38.8 1.0 CG D:ASP205 3.7 32.6 1.0 CE2 D:TYR219 3.7 29.2 1.0 NH2 D:ARG165 3.8 38.2 1.0 NH2 C:ARG165 3.8 31.4 1.0 CB D:ALA190 3.8 28.9 1.0 OD2 C:ASP205 3.9 44.0 1.0 CB D:ASP205 4.1 30.6 1.0 NE2 C:HIS188 4.2 30.1 1.0 CE1 C:HIS188 4.5 31.1 1.0 CG D:HIS188 4.6 37.8 1.0 CE1 D:TYR219 4.7 28.5 1.0 ND1 D:HIS188 4.7 36.6 1.0 CD1 D:ILE207 4.7 29.7 1.0 OD1 D:ASP205 4.8 34.3 1.0 OH C:TYR219 4.8 33.3 1.0 CZ D:ARG165 4.9 37.3 1.0 CG C:ASP205 4.9 35.6 1.0

Chlorine binding site 3 out of 4 in the O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl404 b:53.4 occ:1.00 NH2 D:ARG70 3.3 35.6 1.0 O D:HOH619 3.5 38.4 1.0 N D:ASP73 3.5 24.0 1.0 NH1 D:ARG70 3.8 34.3 1.0 CB D:SER72 3.8 21.7 1.0 CA D:SER72 3.9 23.3 1.0 CZ D:ARG70 4.0 30.1 1.0 CG D:ASP73 4.0 34.1 1.0 OD1 D:ASP73 4.1 37.6 1.0 C D:SER72 4.2 23.0 1.0 CG2 D:VAL63 4.2 25.4 1.0 CB D:ASP73 4.2 29.5 1.0 OD2 D:ASP73 4.4 44.5 1.0 CA D:ASP73 4.5 25.1 1.0

Chlorine binding site 4 out of 4 in the O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of O-Methyltransferase PLU4890 (Mutant H229N) in Complex with Sah and Aq- 270A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl405 b:71.7 occ:1.00 OE2 D:GLU175 2.6 30.9 1.0 NH1 D:ARG179 2.7 63.6 1.0 CD D:GLU175 3.6 31.1 1.0 CZ D:ARG179 3.7 49.8 1.0 OE1 D:GLU175 3.8 37.6 1.0 NE D:ARG179 4.5 41.5 1.0 NH2 D:ARG179 4.5 47.7 1.0 CG D:GLU175 5.0 29.1 1.0

E.M.Huber, L.Kreling, A.K.Heinrich, M.Duennebacke, A.Poethig, H.B.Bode, M.Groll. A Set of Closely Related Methyltransferases For Site-Specific Tailoring of Anthraquinone Pigments Structure 2023.
ISSN: ISSN 0969-2126