Chlorine in PDB 8big: O-Methyltransferase PLU4895 in Complex with Sah

The structure of O-Methyltransferase PLU4895 in Complex with Sah, PDB code: 8big 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 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.06, 95.9, 522.99, 90, 90, 90
R / Rfree (%)	24.2 / 28.8

The structure of O-Methyltransferase PLU4895 in Complex with Sah also contains other interesting chemical elements:

Nickel	(Ni)	4 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the O-Methyltransferase PLU4895 in Complex with Sah (pdb code 8big). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the O-Methyltransferase PLU4895 in Complex with Sah, PDB code: 8big:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the O-Methyltransferase PLU4895 in Complex with Sah


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of O-Methyltransferase PLU4895 in Complex with Sah within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:65.9 occ:1.00 OG1 A:THR257 2.9 54.4 1.0 N A:HIS229 3.2 51.7 1.0 N A:LEU228 3.4 50.7 1.0 CB A:THR257 3.4 53.6 1.0 O A:HOH508 3.4 50.8 1.0 N A:VAL227 3.5 50.7 1.0 CB A:HIS229 3.7 52.3 1.0 CA A:ASN226 3.7 51.2 1.0 CD2 A:HIS229 3.8 52.3 1.0 CG A:HIS229 3.9 52.2 1.0 C A:ASN226 3.9 51.1 1.0 N A:ASN226 3.9 51.0 1.0 CB A:LEU228 3.9 50.7 1.0 CA A:LEU228 4.0 51.0 1.0 C A:LEU228 4.0 51.6 1.0 CA A:HIS229 4.1 52.2 1.0 C A:VAL227 4.2 50.9 1.0 CA A:THR257 4.2 53.3 1.0 O A:ILE256 4.2 50.0 1.0 CA A:VAL227 4.5 50.6 1.0 CG2 A:THR257 4.7 53.6 1.0 CZ A:PHE288 4.7 53.7 1.0 CG A:LEU228 4.8 50.5 1.0 OD1 A:ASN226 4.8 53.5 1.0 NE2 A:HIS229 4.8 52.4 1.0 ND1 A:HIS229 4.9 52.1 1.0 O A:ASN226 5.0 52.1 1.0 CB A:ASN226 5.0 51.5 1.0 C A:ILE256 5.0 50.3 1.0

Chlorine binding site 2 out of 3 in the O-Methyltransferase PLU4895 in Complex with Sah


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of O-Methyltransferase PLU4895 in Complex with Sah within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl404 b:63.9 occ:1.00 OG1 D:THR257 2.9 62.4 1.0 N D:HIS229 3.3 53.0 1.0 CB D:THR257 3.4 61.3 1.0 N D:LEU228 3.5 53.4 1.0 CB D:HIS229 3.7 52.7 1.0 N D:VAL227 3.8 55.0 1.0 CA D:ASN226 3.8 56.1 1.0 CB D:LEU228 3.9 52.6 1.0 CG D:HIS229 3.9 52.6 1.0 CD2 D:HIS229 3.9 52.5 1.0 CA D:LEU228 4.0 53.0 1.0 C D:LEU228 4.0 52.9 1.0 CA D:THR257 4.0 60.9 1.0 CA D:HIS229 4.1 53.2 1.0 C D:ASN226 4.1 55.6 1.0 N D:ASN226 4.1 56.8 1.0 C D:VAL227 4.3 54.2 1.0 O D:ILE256 4.3 58.5 1.0 CA D:VAL227 4.7 54.6 1.0 CG2 D:THR257 4.7 61.4 1.0 OD1 D:ASN226 4.7 57.3 1.0 CZ D:PHE288 4.7 58.6 1.0 CG D:LEU228 4.8 52.7 1.0 N D:THR257 4.9 59.8 1.0 C D:ILE256 4.9 58.7 1.0 NE2 D:HIS229 5.0 52.5 1.0 ND1 D:HIS229 5.0 52.5 1.0

Chlorine binding site 3 out of 3 in the O-Methyltransferase PLU4895 in Complex with Sah


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of O-Methyltransferase PLU4895 in Complex with Sah within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl402 b:103.7 occ:1.00 N H:MET259 2.6 101.8 1.0 OG H:SER310 2.7 102.3 1.0 O H:ILE308 2.8 105.5 1.0 CB H:SER310 3.2 101.2 1.0 CE H:LYS261 3.2 103.7 1.0 NZ H:LYS261 3.4 103.5 1.0 CB H:MET259 3.4 104.8 1.0 O H:MET259 3.5 103.0 1.0 CA H:MET259 3.5 103.4 1.0 N H:SER310 3.5 99.5 1.0 O H:THR257 3.5 95.6 1.0 C H:LEU258 3.5 99.8 1.0 CA H:LEU258 3.6 98.7 1.0 C H:PHE309 3.6 101.0 1.0 O H:PHE309 3.9 101.3 1.0 C H:ILE308 3.9 104.7 1.0 CA H:SER310 4.0 100.0 1.0 C H:MET259 4.0 104.1 1.0 CA H:PHE309 4.1 101.1 1.0 C H:THR257 4.2 95.7 1.0 N H:LEU258 4.3 97.4 1.0 N H:PHE309 4.4 103.0 1.0 CD H:LYS261 4.7 104.6 1.0 O H:LEU258 4.7 99.5 1.0 CG2 H:VAL267 4.8 101.3 1.0 CB H:LEU258 4.8 98.7 1.0 CG H:MET259 4.9 105.8 1.0 OD1 H:ASP304 4.9 106.8 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