Magnesium in PDB 7fh6: Friedel-Crafts Alkylation Enzyme Cylk

The structure of Friedel-Crafts Alkylation Enzyme Cylk, PDB code: 7fh6 was solved by L.Liu, H.Q.Wang, Z.Xiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.84 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.45, 78.44, 126.56, 90, 90, 90
R / Rfree (%)	15.2 / 17.8

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

Chlorine	(Cl)	1 atom
Calcium	(Ca)	12 atoms

The binding sites of Magnesium atom in the Friedel-Crafts Alkylation Enzyme Cylk (pdb code 7fh6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Friedel-Crafts Alkylation Enzyme Cylk, PDB code: 7fh6:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Friedel-Crafts Alkylation Enzyme Cylk


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:14.3 occ:1.00 O A:HOH836 2.0 15.1 1.0 O A:HOH1263 2.0 16.1 1.0 O A:HOH918 2.0 15.9 1.0 O A:HOH1374 2.1 17.1 1.0 O A:HOH1055 2.1 16.9 1.0 OD1 A:ASP562 2.2 12.1 1.0 CG A:ASP562 3.2 11.4 1.0 OD2 A:ASP562 3.5 10.2 1.0 O A:HOH1016 3.8 18.5 1.0 O A:ILE563 3.8 12.8 1.0 O A:HOH1110 4.3 13.3 1.0 O A:HOH1382 4.3 15.1 1.0 O A:HOH1394 4.3 27.0 1.0 OE1 A:GLU504 4.4 12.4 1.0 N A:ILE563 4.4 8.9 1.0 O A:HOH1252 4.4 23.0 1.0 CB A:ASP562 4.5 9.1 1.0 O A:HOH821 4.7 28.6 1.0 CD A:GLU504 4.8 12.0 1.0 C A:ILE563 4.8 10.1 1.0 CA A:ASP562 4.9 8.2 1.0 CG A:GLU504 5.0 8.9 1.0

Magnesium binding site 2 out of 3 in the Friedel-Crafts Alkylation Enzyme Cylk


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg702 b:29.2 occ:1.00 O A:HOH948 2.3 31.7 1.0 O A:ASP169 2.3 37.8 1.0 O A:HOH1257 2.4 37.7 1.0 O A:THR171 2.4 34.0 1.0 O A:TYR218 2.5 27.1 1.0 OE2 A:GLU214 2.7 55.6 1.0 OE1 A:GLU214 2.9 62.6 1.0 CD A:GLU214 3.2 59.6 1.0 C A:ASP169 3.5 37.8 1.0 C A:TYR218 3.6 25.6 1.0 C A:THR171 3.6 33.3 1.0 N A:TYR218 3.9 34.6 1.0 N A:THR171 4.0 35.4 1.0 N A:ASP169 4.0 36.6 1.0 OD1 A:ASP169 4.1 32.3 1.0 C A:GLU170 4.2 42.8 1.0 N A:GLU170 4.3 37.7 1.0 CA A:GLU170 4.3 40.9 1.0 CA A:ASP169 4.4 35.7 1.0 CA A:TYR218 4.4 31.0 1.0 CA A:THR171 4.4 32.8 1.0 N A:ASP219 4.4 25.8 1.0 CB A:ASP219 4.5 23.2 1.0 N A:LEU172 4.5 29.0 1.0 CA A:ASP219 4.6 22.4 1.0 OD2 A:ASP219 4.6 23.6 1.0 CA A:LEU172 4.6 24.4 1.0 N A:GLY173 4.6 25.4 1.0 C A:LEU172 4.6 25.6 1.0 C A:GLY217 4.7 36.2 1.0 CG A:GLU214 4.7 56.3 1.0 NZ A:LYS216 4.7 61.5 1.0 O A:GLU170 4.8 45.5 1.0 CA A:GLY217 4.8 44.5 1.0 C A:ASP168 4.9 39.7 1.0 CG A:ASP219 5.0 26.0 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg703 b:22.2 occ:1.00 O A:HOH1084 1.9 20.2 1.0 O A:HOH1325 2.1 27.8 1.0 O A:HOH802 3.1 18.8 1.0 O A:HOH899 3.9 21.2 1.0 O A:HOH1061 4.0 19.1 1.0 O A:HOH804 4.2 26.9 1.0 OE1 A:GLU253 4.3 15.5 1.0 O A:HOH1215 4.3 28.5 1.0 O A:HOH1283 4.6 36.9 1.0 O A:HOH1321 4.8 26.6 1.0 OD1 A:ASN661 4.9 31.9 0.4

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