Chlorine in PDB 8bih: O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B

The structure of O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B, PDB code: 8bih 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	P 1
Cell size a, b, c (Å), α, β, γ (°)	91, 91.13, 150.41, 89.96, 106.18, 119.97
R / Rfree (%)	26.7 / 29.6

The structure of O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B (pdb code 8bih). 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 in Complex with Sah and Aq-284B, PDB code: 8bih:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B


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-284B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:98.4 occ:1.00 OG C:SER36 2.8 59.0 1.0 O A:ASN291 3.3 53.4 1.0 CL C:CL404 3.5 69.0 1.0 O A:GLN292 3.6 55.1 1.0 NZ A:LYS318 3.7 67.0 1.0 CA A:GLY294 3.8 54.3 1.0 CB C:SER36 4.0 58.0 1.0 N A:GLY294 4.1 54.0 1.0 C A:GLN292 4.2 54.3 1.0 C A:ASN291 4.4 53.2 1.0 CA A:GLN292 4.4 54.0 1.0 CE A:LYS318 4.6 66.3 1.0 O C:SER36 4.7 57.4 1.0 CD C:ARG40 4.7 65.8 1.0 C C:SER36 4.8 57.8 1.0 CD A:LYS318 4.8 66.1 1.0 C A:ALA293 4.9 53.8 1.0 N A:GLN292 4.9 53.7 1.0 CA C:SER36 4.9 57.4 1.0

Chlorine binding site 2 out of 4 in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B


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-284B within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl404 b:69.0 occ:1.00 CG C:GLU37 3.4 62.5 1.0 CA C:GLU37 3.4 59.8 1.0 CL A:CL403 3.5 98.4 1.0 N C:GLU37 3.6 58.8 1.0 CD A:LYS318 3.7 66.1 1.0 NE C:ARG40 3.7 66.2 1.0 C C:SER36 3.9 57.8 1.0 CB C:GLU37 4.0 60.7 1.0 O C:SER36 4.0 57.4 1.0 CD C:ARG40 4.1 65.8 1.0 OG C:SER36 4.2 59.0 1.0 CA A:GLY294 4.2 54.3 1.0 CB A:LYS318 4.4 64.8 1.0 NZ A:LYS318 4.5 67.0 1.0 CG C:ARG40 4.5 64.7 1.0 CG A:LYS318 4.5 65.2 1.0 CB C:SER36 4.6 58.0 1.0 CE A:LYS318 4.6 66.3 1.0 O A:GLY294 4.7 54.1 1.0 C C:GLU37 4.7 59.0 1.0 CD C:GLU37 4.7 63.3 1.0 CZ C:ARG40 4.8 67.5 1.0 O C:GLU37 4.9 58.5 1.0 CA C:SER36 4.9 57.4 1.0 C A:GLY294 4.9 54.2 1.0 OE1 C:GLU37 5.0 64.4 1.0 OD2 C:ASP34 5.0 56.4 1.0 NH1 C:ARG40 5.0 67.9 1.0

Chlorine binding site 3 out of 4 in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B


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-284B within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl405 b:77.2 occ:1.00 OE2 G:GLU74 3.2 60.1 1.0 CB C:MET1 3.4 76.3 1.0 C C:MET1 3.6 72.6 1.0 N C:LEU2 3.7 70.4 1.0 O C:MET1 3.7 72.8 1.0 CA C:LEU2 3.9 68.2 1.0 CD G:GLU74 4.0 59.8 1.0 CD2 C:LEU5 4.1 52.5 1.0 CA C:MET1 4.2 74.9 1.0 OE1 G:GLU74 4.2 59.9 1.0 CB C:LEU2 4.5 69.2 1.0 CB C:LEU5 4.6 52.1 1.0 CG C:MET1 4.7 77.6 1.0 O G:MET59 4.9 52.7 1.0 CG C:LEU5 4.9 52.0 1.0 CD1 C:LEU2 5.0 68.8 1.0

Chlorine binding site 4 out of 4 in the O-Methyltransferase PLU4890 in Complex with Sah and Aq-284B


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 in Complex with Sah and Aq-284B within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl406 b:70.0 occ:1.00 OD1 C:ASN132 3.1 70.1 1.0 N C:PHE134 3.2 68.9 1.0 CB C:PHE134 3.5 67.5 1.0 N C:LYS133 3.6 71.8 1.0 CG C:ASN132 3.8 70.5 1.0 CA C:PHE134 3.9 67.5 1.0 CB C:LYS133 4.0 72.8 1.0 C C:LYS133 4.1 70.2 1.0 CA C:LYS133 4.1 71.5 1.0 ND2 C:ASN132 4.2 70.5 1.0 C C:ASN132 4.5 71.1 1.0 CA C:ASN132 4.6 71.2 1.0 CB C:ASN132 4.8 70.5 1.0 CG C:PHE134 4.9 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