Chlorine in PDB 8bir: O-Methyltransferase PLU4895 in Complex with Sah and Aq-256

The structure of O-Methyltransferase PLU4895 in Complex with Sah and Aq-256, PDB code: 8bir 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 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	137.06, 40.13, 119.29, 90, 92.47, 90
R / Rfree (%)	26.5 / 30.1

The structure of O-Methyltransferase PLU4895 in Complex with Sah and Aq-256 also contains other interesting chemical elements:

Iodine	(I)	6 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256 (pdb code 8bir). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256, PDB code: 8bir:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


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 and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:68.5 occ:1.00 N A:HIS229 2.7 61.4 1.0 N A:LEU228 2.9 63.0 1.0 CG2 A:THR257 3.0 92.8 1.0 N A:VAL227 3.1 63.0 1.0 CB A:HIS229 3.3 60.7 1.0 CA A:LEU228 3.5 63.4 1.0 CG A:HIS229 3.5 60.1 1.0 C A:LEU228 3.5 62.5 1.0 ND1 A:HIS229 3.5 60.0 1.0 CA A:ASN226 3.5 63.5 1.0 CA A:HIS229 3.6 61.2 1.0 C A:ASN226 3.6 62.9 1.0 C A:VAL227 3.6 63.1 1.0 CB A:LEU228 3.6 63.9 1.0 CB A:THR257 3.8 92.0 1.0 CA A:VAL227 4.0 63.0 1.0 N A:ASN226 4.0 64.5 1.0 CD2 A:HIS229 4.3 59.6 1.0 CE1 A:HIS229 4.4 59.4 1.0 O A:VAL227 4.4 63.8 1.0 O A:HOH509 4.5 51.0 1.0 O A:ASN226 4.6 62.1 1.0 CG A:LEU228 4.6 64.5 1.0 CA A:THR257 4.6 91.4 1.0 O A:LEU228 4.7 62.6 1.0 C A:HIS229 4.7 60.4 1.0 O A:ILE256 4.7 86.9 1.0 OD1 A:ASN226 4.8 64.6 1.0 NE2 A:HIS229 4.8 58.9 1.0 N A:ASN230 4.8 59.9 1.0 CB A:ASN226 4.8 63.0 1.0 OG1 A:THR257 4.9 92.9 1.0

Chlorine binding site 2 out of 7 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


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 and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:70.9 occ:1.00 O19 A:QOI402 2.3 94.6 1.0 OH A:TYR91 2.8 52.2 1.0 C12 A:QOI402 3.4 94.5 1.0 CE1 A:PHE139 3.6 64.0 1.0 C13 A:QOI402 3.8 94.0 1.0 CZ A:PHE278 3.8 57.8 1.0 CZ A:TYR91 4.0 51.3 1.0 CE2 A:PHE278 4.0 57.7 1.0 CE2 A:PHE125 4.1 67.8 1.0 CZ A:PHE125 4.1 67.0 1.0 CD1 A:LEU277 4.2 55.4 1.0 CE A:MET274 4.2 57.2 1.0 CD1 A:PHE139 4.4 64.0 1.0 CZ A:PHE139 4.5 64.3 1.0 CE A:MET143 4.5 64.3 1.0 C11 A:QOI402 4.6 94.3 1.0 CE2 A:TYR91 4.6 50.8 1.0 CE1 A:TYR91 4.9 51.4 1.0 CD2 A:PHE125 4.9 68.3 1.0 OD1 A:ASN230 5.0 58.4 1.0 CE1 A:PHE125 5.0 67.1 1.0

Chlorine binding site 3 out of 7 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


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 and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl407 b:124.2 occ:1.00 OG B:SER24 2.9 70.5 1.0 CG2 B:ILE25 3.4 78.2 1.0 O B:VAL19 3.5 56.3 1.0 CZ B:PHE86 3.6 56.8 1.0 CE2 B:PHE86 3.7 56.8 1.0 CA B:GLY22 3.8 66.9 1.0 C B:GLY22 4.2 68.2 1.0 O B:GLY22 4.3 69.2 1.0 CB B:SER24 4.4 71.1 1.0 C B:VAL19 4.6 55.9 1.0 N B:GLY22 4.6 65.6 1.0 N B:ILE25 4.7 75.8 1.0 N B:SER24 4.8 71.4 1.0 CB B:ILE25 4.8 79.0 1.0 CG1 B:VAL19 4.9 54.6 1.0 CE1 B:PHE86 4.9 56.5 1.0 CA B:VAL19 4.9 55.4 1.0 N B:LEU23 5.0 68.8 1.0 CA B:SER24 5.0 72.1 1.0

Chlorine binding site 4 out of 7 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of O-Methyltransferase PLU4895 in Complex with Sah and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl408 b:64.3 occ:1.00 OG B:SER40 3.6 90.6 1.0 CB B:SER40 3.7 88.7 1.0 O B:ASN36 4.1 82.2 1.0 CA B:LYS37 4.3 86.7 1.0 C B:ASN36 4.3 82.5 1.0 N B:LYS37 4.4 84.4 1.0 CB B:ASN36 4.7 81.9 1.0 CB B:LYS37 4.9 88.8 1.0

Chlorine binding site 5 out of 7 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of O-Methyltransferase PLU4895 in Complex with Sah and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl409 b:55.7 occ:1.00 CG2 B:THR257 2.6 55.5 1.0 N B:HIS229 2.8 44.6 1.0 N B:LEU228 3.2 43.9 1.0 CB B:HIS229 3.3 45.1 1.0 CB B:THR257 3.5 54.8 1.0 CG B:HIS229 3.5 45.2 1.0 C B:LEU228 3.6 44.5 1.0 CA B:HIS229 3.6 45.0 1.0 N B:VAL227 3.6 43.5 1.0 O B:HOH510 3.6 35.6 1.0 CA B:LEU228 3.6 44.2 1.0 ND1 B:HIS229 3.7 45.5 1.0 CB B:LEU228 3.7 43.9 1.0 O B:HOH520 3.8 66.5 1.0 CA B:ASN226 3.8 43.7 1.0 C B:VAL227 3.9 44.0 1.0 C B:ASN226 4.0 43.6 1.0 N B:ASN226 4.2 43.8 1.0 CA B:THR257 4.3 54.3 1.0 CD2 B:HIS229 4.4 45.2 1.0 CA B:VAL227 4.4 43.8 1.0 CE1 B:HIS229 4.5 45.4 1.0 CG B:LEU228 4.6 43.6 1.0 OG1 B:THR257 4.6 55.3 1.0 O B:LEU228 4.7 44.9 1.0 O B:VAL227 4.8 44.8 1.0 C B:HIS229 4.8 45.1 1.0 CZ B:PHE288 4.9 56.1 1.0 OD1 B:ASN226 4.9 45.6 1.0 NE2 B:HIS229 4.9 45.0 1.0 O B:ASN226 5.0 43.1 1.0

Chlorine binding site 6 out of 7 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of O-Methyltransferase PLU4895 in Complex with Sah and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl410 b:91.2 occ:1.00 NH2 B:ARG194 2.8 70.5 1.0 OD2 B:ASP130 3.6 68.2 1.0 O B:HOH521 4.0 51.4 1.0 CZ B:ARG194 4.1 69.9 1.0 CB B:ARG194 4.3 66.6 1.0 NA B:NA406 4.5 78.7 1.0 CG B:ASP130 4.5 67.6 1.0 CD B:ARG194 4.6 67.2 1.0 CB B:ASP130 4.7 68.6 1.0 CG B:ARG194 4.8 66.7 1.0 NE B:ARG194 4.8 68.2 1.0 OD1 B:ASN196 4.8 82.6 1.0

Chlorine binding site 7 out of 7 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of O-Methyltransferase PLU4895 in Complex with Sah and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl411 b:59.6 occ:1.00 CA B:SER286 3.9 60.6 1.0 CB B:SER286 4.0 61.7 1.0 CG B:GLU289 4.2 64.7 1.0 CB B:GLU289 4.4 63.0 1.0 N B:SER286 4.7 59.8 1.0 O B:SER286 4.9 61.1 1.0 OE1 B:GLU289 5.0 67.0 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