Magnesium in PDB 7fh7: Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F

The structure of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F, PDB code: 7fh7 was solved by H.Q.Wang, Z.Wei, Z.Xiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.30 / 1.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.61, 78.37, 127, 90, 90, 90
R / Rfree (%)	13.5 / 17.9

The structure of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F also contains other interesting chemical elements:

Chlorine	(Cl)	7 atoms
Fluorine	(F)	3 atoms
Calcium	(Ca)	12 atoms

The binding sites of Magnesium atom in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F (pdb code 7fh7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F, PDB code: 7fh7:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1003 b:17.0 occ:1.00 O A:HOH1761 2.0 26.1 1.0 O A:HOH1164 2.1 21.1 1.0 O A:HOH1147 2.1 23.7 1.0 O A:HOH1622 2.1 23.8 1.0 O A:HOH1339 2.2 18.4 1.0 OD1 A:ASP562 2.3 13.0 1.0 CG A:ASP562 3.2 10.7 1.0 OD2 A:ASP562 3.5 12.8 1.0 O A:ILE563 3.8 15.7 1.0 O A:HOH1291 3.8 19.0 1.0 O A:HOH1794 4.0 42.7 1.0 O A:HOH1769 4.3 16.1 1.0 O A:HOH1410 4.3 15.8 1.0 OE1 A:GLU504 4.3 13.8 1.0 O A:HOH1649 4.4 44.9 1.0 N A:ILE563 4.4 11.1 1.0 CB A:ASP562 4.6 11.2 1.0 O A:HOH1591 4.7 37.5 1.0 O A:HOH1109 4.7 49.0 1.0 CD A:GLU504 4.8 11.4 1.0 C A:ILE563 4.8 13.3 1.0 O A:HOH1154 4.8 44.6 1.0 O A:HOH1617 4.9 49.6 1.0 CA A:ASP562 5.0 10.6 1.0

Magnesium binding site 2 out of 4 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1004 b:35.7 occ:1.00 O A:THR171 2.3 32.4 1.0 O A:TYR218 2.3 28.4 1.0 O A:HOH1222 2.4 29.4 1.0 O A:ASP169 2.5 34.7 1.0 O A:HOH1535 2.6 43.5 1.0 O A:HOH1692 3.0 54.6 1.0 C A:TYR218 3.5 26.7 1.0 C A:THR171 3.5 31.7 1.0 C A:ASP169 3.6 35.4 1.0 N A:THR171 3.9 35.4 1.0 N A:TYR218 3.9 29.9 1.0 OD1 A:ASP169 4.1 31.8 1.0 N A:ASP169 4.2 32.9 1.0 C A:GLU170 4.2 37.6 1.0 CA A:TYR218 4.3 28.5 1.0 CA A:THR171 4.3 33.2 1.0 N A:ASP219 4.4 23.9 1.0 N A:LEU172 4.4 28.5 1.0 N A:GLU170 4.5 37.0 1.0 CA A:LEU172 4.5 28.3 1.0 N A:GLY173 4.5 25.9 1.0 CA A:ASP219 4.5 22.3 1.0 CB A:ASP219 4.5 22.3 1.0 CA A:ASP169 4.5 33.7 1.0 CA A:GLU170 4.5 38.8 1.0 OD2 A:ASP219 4.6 23.6 1.0 C A:LEU172 4.6 28.1 1.0 O A:GLU170 4.6 38.1 1.0 C A:GLY217 4.6 34.6 1.0 CA A:GLY217 5.0 39.4 1.0 OG1 A:THR171 5.0 33.2 1.0 CG A:ASP219 5.0 22.1 1.0

Magnesium binding site 3 out of 4 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1005 b:57.7 occ:1.00 O A:HOH1813 2.1 59.4 1.0 O A:HOH1765 2.1 69.8 1.0 O A:HOH1185 2.2 39.5 1.0 O A:HOH1817 2.2 27.2 1.0 O A:HOH1506 2.3 56.1 1.0 O A:HOH1751 2.3 47.5 1.0 O A:HOH1302 4.0 30.6 1.0 O A:HOH1772 4.1 35.8 1.0 O A:HOH1181 4.2 28.3 1.0 O A:HOH1542 4.2 40.9 1.0 O A:HOH1110 4.2 34.6 1.0 O A:HOH1767 4.3 41.7 1.0 OE1 A:GLU253 4.5 20.1 1.0 O A:HOH1533 4.5 32.6 1.0 ND2 A:ASN661 4.6 26.6 0.3 O A:HOH1671 4.7 40.8 1.0

Magnesium binding site 4 out of 4 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1006 b:48.8 occ:1.00 O A:HOH1563 2.0 42.3 1.0 O A:HOH1671 2.3 40.8 1.0 O A:HOH1609 2.5 27.4 1.0 O A:HOH1767 2.6 41.7 1.0 O A:ALA252 2.7 16.8 1.0 O A:LYS250 3.0 17.4 1.0 O A:GLY636 3.5 13.9 1.0 C A:ALA252 3.9 12.9 1.0 C A:LYS250 4.0 14.9 1.0 C A:GLY636 4.1 12.4 1.0 CA A:GLY636 4.2 12.0 1.0 O A:HOH1181 4.2 28.3 1.0 CA A:LYS250 4.5 14.8 1.0 O A:HOH1506 4.5 56.1 1.0 N A:ALA252 4.6 11.8 1.0 CA A:GLU253 4.7 11.5 1.0 N A:GLU253 4.7 12.6 1.0 N A:HIS254 4.7 13.5 1.0 C A:THR251 4.9 13.5 1.0 CA A:ALA252 4.9 13.4 1.0 N A:THR251 5.0 13.2 1.0

H.Q.Wang, S.B.Mou, W.Xiao, H.Zhou, X.D.Hou, S.J.Wang, Q.Wang, J.Gao, Z.Wei, L.Liu, Z.Xiang. Structural Basis For the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis Acs Catal. V. 12 2108 2022.
DOI: 10.1021/ACSCATAL.1C04816