Iodine 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:

Chlorine	(Cl)	7 atoms
Sodium	(Na)	1 atom

The binding sites of Iodine 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 Iodine atom.
In total 6 binding sites of Iodine where determined in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256, PDB code: 8bir:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I403 b:74.8 occ:1.00 OG A:SER269 3.3 67.1 1.0 O B:THR7 3.7 52.9 1.0 CD1 A:LEU265 4.0 87.5 1.0 NE B:ARG10 4.1 58.7 1.0 CB A:SER269 4.1 66.3 1.0 OG1 B:THR7 4.2 54.2 1.0 CZ B:PHE55 4.2 59.6 1.0 CB B:THR7 4.3 53.9 1.0 C B:THR7 4.3 53.4 1.0 CB B:ARG10 4.3 55.9 1.0 CE1 B:PHE55 4.3 59.9 1.0 CE B:LYS11 4.4 58.9 1.0 CG B:LYS11 4.4 56.8 1.0 NH2 B:ARG10 4.6 59.4 1.0 CG A:LEU265 4.6 88.1 1.0 CZ B:ARG10 4.8 59.4 1.0 CD B:ARG10 4.9 57.6 1.0 N B:SER8 4.9 53.5 1.0 CD B:LYS11 4.9 57.8 1.0 CA B:SER8 4.9 53.5 1.0 CG B:ARG10 5.0 56.5 1.0 CA B:THR7 5.0 53.4 1.0

Iodine binding site 2 out of 6 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I404 b:66.3 occ:1.00 CB B:SER269 3.9 55.3 1.0 O A:THR7 4.0 52.8 1.0 OG1 A:THR7 4.0 56.1 1.0 CZ A:PHE55 4.0 57.3 1.0 NE A:ARG10 4.1 57.6 1.0 CB A:ARG10 4.2 54.3 1.0 OG B:SER269 4.2 56.2 1.0 CB A:THR7 4.2 54.8 1.0 C A:THR7 4.3 53.2 1.0 CE1 A:PHE55 4.3 58.0 1.0 CG A:LYS11 4.4 55.2 1.0 CE A:LYS11 4.4 57.4 1.0 NH2 A:ARG10 4.6 59.2 1.0 CD A:LYS11 4.6 56.1 1.0 N A:SER8 4.7 53.0 1.0 CA A:SER8 4.7 52.6 1.0 CZ A:ARG10 4.8 58.4 1.0 CD A:ARG10 4.9 56.3 1.0 CA A:THR7 4.9 53.9 1.0 CG A:ARG10 4.9 55.0 1.0 NZ A:LYS11 4.9 58.4 1.0 N A:LYS11 4.9 53.2 1.0

Iodine binding site 3 out of 6 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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 A:I405 b:127.9 occ:1.00 CD1 A:TYR146 4.0 72.7 1.0 CG2 A:VAL84 4.0 57.9 1.0 CD A:LYS149 4.0 77.5 1.0 CE1 A:TYR146 4.1 72.4 1.0 CG A:LYS149 4.3 76.5 1.0 CB A:LYS149 4.4 76.4 1.0 CB A:VAL84 4.4 58.2 1.0 CG1 A:VAL84 4.7 59.0 1.0 O A:LYS145 4.7 71.1 1.0

Iodine binding site 4 out of 6 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I403 b:159.6 occ:1.00 CD B:LYS149 3.8 70.2 1.0 CD1 B:TYR146 3.8 60.0 1.0 CE1 B:TYR146 3.9 60.4 1.0 CG2 B:VAL84 4.0 55.2 1.0 CB B:LYS149 4.6 68.2 1.0 CB B:VAL84 4.6 55.9 1.0 CG1 B:VAL84 4.7 56.4 1.0 CE B:LYS149 4.8 71.6 1.0 CG B:LYS149 4.8 69.6 1.0 O B:LYS145 4.8 59.5 1.0 CA B:TYR146 5.0 58.8 1.0

Iodine binding site 5 out of 6 in the O-Methyltransferase PLU4895 in Complex with Sah and Aq-256


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I404 b:64.2 occ:1.00 OE2 B:GLU313 3.8 53.1 1.0 NE B:ARG300 3.8 50.4 1.0 CB B:ARG300 3.8 50.4 1.0 CG B:ARG300 4.0 50.2 1.0 CG2 B:THR252 4.1 52.4 1.0 CD B:LYS315 4.2 53.5 1.0 OG1 B:THR252 4.2 53.0 1.0 CB B:GLU313 4.3 51.3 1.0 NZ B:LYS315 4.3 53.3 1.0 ND1 B:HIS301 4.3 53.2 1.0 CD B:ARG300 4.5 50.3 1.0 NH2 B:ARG300 4.5 50.9 1.0 CZ B:ARG300 4.7 50.4 1.0 CE1 B:HIS301 4.7 53.7 1.0 CE B:LYS315 4.7 53.4 1.0 CD B:GLU313 4.8 52.8 1.0 CB B:THR252 4.9 52.1 1.0

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


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I405 b:141.3 occ:1.00 CG B:GLU96 3.8 53.0 1.0 CB B:GLU96 3.9 51.9 1.0 CE1 B:HIS97 4.0 49.4 1.0 CD1 B:LEU135 4.0 67.0 1.0 CB B:LEU135 4.1 65.5 1.0 CE1 B:PHE125 4.1 52.0 1.0 CZ B:PHE125 4.2 51.9 1.0 ND2 B:ASN94 4.2 49.7 1.0 CE1 B:TYR91 4.2 51.2 1.0 CD1 B:LEU129 4.3 63.1 1.0 CG B:LEU135 4.4 66.7 1.0 CD2 B:LEU135 4.5 67.0 1.0 ND1 B:HIS97 4.5 49.5 1.0 CD B:GLU96 4.5 53.7 1.0 CD1 B:TYR91 4.7 51.2 1.0 O B:TYR91 4.8 50.0 1.0 OD1 B:ASN94 5.0 49.1 1.0 CD2 B:HIS128 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