Chlorine in PDB 4xvz: Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg

All present enzymatic activity of Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg:
2.1.1.237;

The structure of Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg, PDB code: 4xvz was solved by D.L.Akey, J.L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.60 / 2.49
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.864, 148.587, 66.855, 90.00, 120.23, 90.00
R / Rfree (%)	17.8 / 21.7

The structure of Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg (pdb code 4xvz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg, PDB code: 4xvz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:91.0 occ:1.00 OD2 A:ASP113 2.3 79.1 1.0 O A:VAL86 2.8 61.6 1.0 CG A:ASP113 3.4 63.8 1.0 OD1 A:ASP113 3.9 62.4 1.0 C A:VAL86 4.0 59.1 1.0 O A:THR145 4.2 85.8 1.0 CB A:THR145 4.3 0.1 1.0 N A:PHE115 4.3 66.3 1.0 CA A:PHE115 4.4 70.8 1.0 CB A:ASP113 4.7 55.8 1.0 O A:TRP87 4.7 55.0 1.0 OG1 A:THR145 4.9 89.6 1.0 N A:VAL86 4.9 50.2 1.0 CD1 A:PHE115 4.9 62.3 1.0 CA A:THR145 4.9 92.3 1.0 N A:TRP87 5.0 61.0 1.0 CA A:VAL86 5.0 56.6 1.0

Chlorine binding site 2 out of 4 in the Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:83.8 occ:1.00 OD2 B:ASP113 2.4 98.9 1.0 O B:VAL86 2.5 84.2 1.0 CG B:ASP113 3.3 89.4 1.0 OD1 B:ASP113 3.6 91.0 1.0 C B:VAL86 3.6 75.0 1.0 N B:VAL86 4.4 65.1 1.0 N B:TRP87 4.6 77.2 1.0 CA B:VAL86 4.6 71.1 1.0 CA B:TRP87 4.7 81.4 1.0 O B:TRP87 4.7 75.7 1.0 CB B:THR145 4.7 0.3 1.0 CB B:ASP113 4.7 80.2 1.0 N B:PHE115 4.8 89.1 1.0 O B:THR145 4.9 0.2 1.0

Chlorine binding site 3 out of 4 in the Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:82.1 occ:1.00 OD2 C:ASP113 2.5 59.9 1.0 O C:VAL86 2.7 63.6 1.0 CG C:ASP113 3.4 53.8 1.0 OD1 C:ASP113 3.7 55.4 1.0 C C:VAL86 3.9 56.1 1.0 CB C:THR145 4.6 0.3 1.0 N C:VAL86 4.6 47.6 1.0 N C:PHE115 4.7 63.0 1.0 O C:THR145 4.7 86.8 1.0 N C:TRP87 4.8 60.0 1.0 CB C:ASP113 4.8 49.8 1.0 O C:TRP87 4.8 57.4 1.0 CA C:VAL86 4.8 54.7 1.0 CA C:TRP87 4.9 64.8 1.0 CA C:PHE115 4.9 70.3 1.0

Chlorine binding site 4 out of 4 in the Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mycf Mycinamicin III 3'-O-Methyltransferase in Complex with Mg within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:86.8 occ:1.00 O D:VAL86 2.5 89.6 1.0 OD2 D:ASP113 2.7 80.2 1.0 OD1 D:ASP113 3.3 72.1 1.0 CG D:ASP113 3.4 71.8 1.0 C D:VAL86 3.6 77.9 1.0 N D:VAL86 4.1 66.3 1.0 CA D:VAL86 4.4 71.0 1.0 N D:TRP87 4.5 77.8 1.0 CA D:TRP87 4.7 81.4 1.0 CB D:ASP113 4.8 68.2 1.0

S.M.Bernard, D.L.Akey, A.Tripathi, S.R.Park, J.R.Konwerski, Y.Anzai, S.Li, F.Kato, D.H.Sherman, J.L.Smith. Structural Basis of Substrate Specificity and Regiochemistry in the Mycf/Tylf Family of Sugar O-Methyltransferases. Acs Chem.Biol. 2015.
ISSN: ESSN 1554-8937
PubMed: 25692963
DOI: 10.1021/CB5009348