Chlorine in PDB 8bh0: O-Methyltransferase PLU4890 in Complex with Sah and Aq-270B

The structure of O-Methyltransferase PLU4890 in Complex with Sah and Aq-270B, PDB code: 8bh0 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 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.94, 105.62, 124.47, 94.37, 90.22, 104.97
R / Rfree (%)	17.8 / 20.5

The structure of O-Methyltransferase PLU4890 in Complex with Sah and Aq-270B also contains other interesting chemical elements:

Sodium

(Na)

6 atoms

The binding sites of Chlorine atom in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-270B (pdb code 8bh0). 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 PLU4890 in Complex with Sah and Aq-270B, PDB code: 8bh0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-270B


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 in Complex with Sah and Aq-270B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:63.8 occ:1.00 OH A:TYR46 2.6 40.8 1.0 CZ A:TYR46 2.8 37.7 1.0 CE2 A:TYR46 3.4 36.9 1.0 CE1 A:TYR46 3.4 36.4 1.0 CD2 A:TYR46 4.3 34.8 1.0 CD1 A:TYR46 4.3 34.0 1.0 CB A:SER36 4.5 37.0 1.0 CG A:TYR46 4.7 32.5 1.0

Chlorine binding site 2 out of 3 in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-270B


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 in Complex with Sah and Aq-270B within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl404 b:52.2 occ:1.00 NE2 D:HIS188 2.5 40.4 1.0 OH D:TYR219 2.6 32.5 1.0 OD2 D:ASP205 2.7 33.0 1.0 CD2 D:HIS188 3.5 38.5 1.0 CE1 D:HIS188 3.5 40.8 1.0 CZ D:TYR219 3.5 31.1 1.0 CE2 D:TYR219 3.8 30.6 1.0 CG D:ASP205 3.8 32.8 1.0 OD2 G:ASP205 3.8 37.3 1.0 CB D:ALA190 3.9 28.3 1.0 NH2 D:ARG165 3.9 37.0 1.0 NH2 G:ARG165 4.1 33.1 1.0 NE2 G:HIS188 4.1 33.9 1.0 CB D:ASP205 4.1 32.2 1.0 CE1 G:HIS188 4.3 34.0 1.0 ND1 D:HIS188 4.6 39.7 1.0 CG D:HIS188 4.6 37.9 1.0 CG G:ASP205 4.7 35.9 1.0 CE1 D:TYR219 4.7 31.3 1.0 OH G:TYR219 4.8 38.6 1.0 CD1 D:ILE207 4.8 29.6 1.0 OD1 D:ASP205 4.9 33.4 1.0 CZ D:ARG165 4.9 36.8 1.0

Chlorine binding site 3 out of 3 in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-270B


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 in Complex with Sah and Aq-270B within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl404 b:61.1 occ:1.00 O C:HOH582 2.9 48.1 1.0 NH1 F:ARG48 3.0 34.1 1.0 O C:GLU110 3.1 47.5 1.0 ND2 F:ASN45 3.3 41.0 1.0 CD F:ARG48 3.5 32.5 1.0 CG F:ASN45 3.7 38.5 1.0 CB F:ASN45 3.7 37.8 1.0 CZ F:ARG48 3.9 32.5 1.0 NE F:ARG48 4.1 32.2 1.0 C C:GLU110 4.3 48.6 1.0 CA C:ASP111 4.5 54.0 1.0 OD1 C:ASP111 4.5 61.5 1.0 OD1 F:ASN45 4.5 37.5 1.0 O C:SER107 4.7 32.6 1.0 CG F:ARG48 4.7 31.7 1.0 N C:ASP111 4.8 51.5 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