Chlorine in PDB 8bib: O-Methyltransferase PLU4890 in Complex with Sah and Aq-256

The structure of O-Methyltransferase PLU4890 in Complex with Sah and Aq-256, PDB code: 8bib 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 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.06, 77.05, 167.22, 90, 95.5, 90
R / Rfree (%)	21.4 / 25.2

The structure of O-Methyltransferase PLU4890 in Complex with Sah and Aq-256 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-256 (pdb code 8bib). 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-256, PDB code: 8bib:
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-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 PLU4890 in Complex with Sah and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:48.0 occ:1.00 O C:HOH598 2.9 61.3 1.0 O C:HOH624 2.9 71.1 1.0 O C:HOH534 3.2 50.7 1.0 O C:HOH550 3.4 54.3 1.0 CA C:LEU38 3.9 38.1 1.0 N C:LEU38 4.0 38.9 1.0 CG C:GLU37 4.0 48.8 1.0 CG1 C:VAL33 4.1 34.0 1.0 CB C:LEU38 4.2 37.9 1.0 CD1 C:LEU38 4.2 38.1 1.0 C C:GLU37 4.3 40.5 1.0 CB C:GLU37 4.5 44.7 1.0 O C:ASP34 4.5 37.2 1.0 CD C:LYS41 4.6 55.7 1.0 O C:GLU37 4.6 39.9 1.0 CG C:LEU38 4.8 37.7 1.0

Chlorine binding site 2 out of 3 in the O-Methyltransferase PLU4890 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 PLU4890 in Complex with Sah and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl403 b:47.4 occ:1.00 NH2 D:ARG70 3.3 46.2 1.0 N D:ASP73 3.7 41.0 1.0 CB D:SER72 3.9 39.6 1.0 CA D:SER72 4.0 38.9 1.0 CG D:ASP73 4.1 48.1 1.0 CG2 D:VAL63 4.1 35.9 1.0 CZ D:ARG70 4.2 44.0 1.0 OD2 D:ASP73 4.2 52.0 1.0 NH1 D:ARG70 4.2 44.5 1.0 C D:SER72 4.3 39.5 1.0 CB D:ASP73 4.4 46.0 1.0 OD1 D:ASP73 4.4 49.6 1.0 CA D:ASP73 4.6 43.7 1.0

Chlorine binding site 3 out of 3 in the O-Methyltransferase PLU4890 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 PLU4890 in Complex with Sah and Aq-256 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl404 b:48.1 occ:1.00 O D:HOH603 2.8 61.2 1.0 O D:HOH581 3.1 48.5 1.0 CG D:GLU37 4.0 47.6 1.0 CG1 D:VAL33 4.1 39.9 1.0 CA D:LEU38 4.1 38.4 1.0 N D:LEU38 4.2 39.2 1.0 CD1 D:LEU38 4.4 38.5 1.0 CB D:LEU38 4.4 38.0 1.0 CD D:LYS41 4.4 55.9 1.0 C D:GLU37 4.5 40.2 1.0 CB D:GLU37 4.6 43.8 1.0 O D:ASP34 4.6 38.2 1.0 O D:GLU37 4.8 40.6 1.0 NZ D:LYS41 5.0 60.2 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