Chlorine 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:

Fluorine	(F)	3 atoms
Magnesium	(Mg)	4 atoms
Calcium	(Ca)	12 atoms

The binding sites of Chlorine atom in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F (pdb code 7fh7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F, PDB code: 7fh7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1019 b:17.1 occ:1.00 OH A:TYR473 3.0 16.0 1.0 C04 A:4ON1001 3.3 50.6 0.9 NH1 A:ARG105 3.3 15.9 1.0 F06 A:4ON1001 3.4 50.8 0.9 O A:HOH1364 3.4 15.2 1.0 CA A:THR84 3.5 12.3 1.0 CB A:THR84 3.5 12.5 1.0 CE2 A:TYR473 3.6 15.7 1.0 CE2 A:PHE499 3.7 13.1 1.0 C05 A:4ON1001 3.8 50.5 0.9 CZ A:TYR473 3.8 14.7 1.0 N A:VAL85 3.9 14.4 1.0 CG2 A:THR84 4.0 13.5 1.0 C07 A:4ON1001 4.2 49.0 0.9 C A:THR84 4.2 12.7 1.0 CG2 A:VAL85 4.3 15.7 1.0 O A:LEU83 4.3 15.0 1.0 CZ A:ARG105 4.3 14.3 1.0 CZ A:PHE499 4.4 13.2 1.0 OD2 A:ASP440 4.5 18.4 1.0 NH2 A:ARG105 4.5 15.2 1.0 C03 A:4ON1001 4.5 50.9 0.9 N A:THR84 4.6 13.5 1.0 CD2 A:PHE499 4.7 12.2 1.0 C02 A:4ON1001 4.7 50.8 0.9 OG1 A:THR84 4.8 13.1 1.0 CD2 A:TYR473 4.9 14.2 1.0 C A:LEU83 4.9 13.6 1.0

Chlorine binding site 2 out of 7 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1020 b:28.9 occ:1.00 N A:GLY148 3.2 20.8 1.0 O A:HOH1155 3.3 27.6 1.0 N A:GLN137 3.6 23.1 1.0 CG A:GLN137 3.8 36.9 1.0 CA A:GLN137 3.9 28.0 1.0 CB A:GLU136 3.9 18.0 1.0 CG1 A:ILE134 3.9 17.4 1.0 CA A:ALA147 3.9 19.5 1.0 C A:GLU136 3.9 20.8 1.0 CD1 A:ILE134 4.0 17.1 1.0 C A:ALA147 4.1 20.9 1.0 CA A:GLY148 4.1 21.3 1.0 O A:GLU136 4.4 22.7 1.0 CB A:GLN137 4.4 32.0 1.0 CA A:GLU136 4.5 18.2 1.0 O A:ASN146 4.6 18.6 1.0 CB A:ALA147 4.6 22.6 1.0 O A:HOH1516 4.7 22.9 1.0 C A:GLY148 4.9 22.4 1.0 N A:LYS149 5.0 20.2 1.0

Chlorine binding site 3 out of 7 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1021 b:29.2 occ:1.00 N A:SER461 3.1 14.5 1.0 O A:HOH1807 3.4 53.2 1.0 O A:HOH1588 3.4 26.5 1.0 CA A:GLY460 3.5 12.8 1.0 CB A:THR435 3.7 14.6 1.0 C A:GLY460 3.8 14.7 1.0 CG2 A:THR435 3.9 14.8 1.0 O A:HOH1146 4.0 32.6 1.0 CA A:SER461 4.0 15.8 1.0 O A:SER461 4.1 19.0 1.0 CB A:SER461 4.2 15.8 1.0 OG1 A:THR435 4.2 15.6 1.0 C A:SER461 4.3 15.7 1.0 CG2 A:THR437 4.6 15.1 1.0 OG A:SER461 4.7 17.1 1.0 N A:GLY460 4.9 14.0 1.0 N A:ILE436 4.9 16.4 1.0 CA A:THR435 5.0 15.1 1.0 CG2 A:ILE436 5.0 23.0 1.0

Chlorine binding site 4 out of 7 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1022 b:27.9 occ:1.00 N A:THR247 3.1 14.1 1.0 O A:HOH1342 3.2 37.5 1.0 O A:HOH1322 3.4 17.8 1.0 CG A:LYS246 3.6 19.3 0.5 CA A:LYS246 3.7 15.6 0.5 CA A:LYS246 3.7 15.3 0.5 OG1 A:THR247 3.8 14.7 1.0 CB A:THR247 3.9 15.4 1.0 C A:LYS246 3.9 14.0 1.0 CB A:LYS246 4.0 17.2 0.5 CA A:THR247 4.1 14.2 1.0 CB A:LYS246 4.1 16.2 0.5 CG A:LYS246 4.4 20.4 0.5 O A:HOH1313 4.6 16.8 1.0 NZ A:LYS246 4.6 20.5 0.5 O A:THR247 4.6 14.8 1.0 CD A:LYS246 4.9 21.8 0.5 C A:THR247 4.9 13.8 1.0 N A:LYS246 5.0 15.4 1.0

Chlorine binding site 5 out of 7 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1023 b:32.7 occ:1.00 NZ A:LYS298 3.2 16.3 1.0 O A:HOH1119 3.2 45.0 1.0 NH2 A:ARG306 3.3 28.9 0.4 CZ A:ARG306 3.3 29.5 0.4 NH1 A:ARG306 3.4 30.2 0.4 CD1 A:TRP307 3.6 13.8 1.0 NE1 A:TRP307 3.7 12.7 1.0 O A:SER357 3.8 15.4 1.0 NE A:ARG306 3.8 26.5 0.6 CB A:ARG306 3.8 18.9 0.4 CB A:ARG306 3.8 18.4 0.6 CE A:LYS298 3.9 14.6 1.0 CD A:LYS298 3.9 13.8 1.0 NE A:ARG306 4.0 27.7 0.4 O A:HOH1289 4.1 37.8 1.0 OD1 A:ASP358 4.2 28.7 1.0 O A:HOH1231 4.2 53.5 1.0 CG A:ARG306 4.3 21.9 0.4 NH2 A:ARG306 4.3 29.0 0.6 CG A:ARG306 4.4 21.2 0.6 CZ A:ARG306 4.5 28.5 0.6 O A:HOH1369 4.6 26.9 1.0 CA A:ASP358 4.6 16.7 1.0 CD A:ARG306 4.7 23.8 0.6 O A:HOH1331 4.8 30.5 1.0 CD A:ARG306 4.8 24.7 0.4 C A:SER357 4.8 15.2 1.0 O A:HOH1456 4.9 40.6 1.0 CG A:TRP307 4.9 13.3 1.0

Chlorine binding site 6 out of 7 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1024 b:40.5 occ:1.00 O A:HOH1549 3.0 28.3 1.0 O A:HOH1740 3.1 49.3 1.0 N A:LEU232 3.1 24.4 1.0 CG A:LEU232 3.7 24.3 1.0 CA A:SER231 3.7 27.0 1.0 CB A:LEU232 3.8 24.2 1.0 C A:SER231 3.9 24.9 1.0 CD1 A:LEU232 4.0 24.6 1.0 CD1 A:LEU201 4.0 24.3 1.0 CA A:LEU232 4.1 24.5 1.0 O A:HOH1128 4.1 48.6 1.0 OG A:SER231 4.3 27.9 1.0 CG A:LEU201 4.3 23.6 1.0 O A:LEU230 4.3 28.1 1.0 CB A:SER231 4.5 27.4 1.0 CB A:LEU201 4.6 23.6 1.0 O A:HOH1547 4.7 36.0 1.0 N A:SER231 4.8 27.0 1.0 C A:LEU230 5.0 27.6 1.0 O A:HOH1577 5.0 48.6 1.0

Chlorine binding site 7 out of 7 in the Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1025 b:80.0 occ:1.00 N A:LEU172 3.3 28.5 1.0 O A:HOH1466 3.6 35.2 1.0 CB A:LEU172 3.6 30.2 1.0 CB A:THR171 3.8 33.9 1.0 CD1 A:LEU174 4.0 27.8 1.0 CA A:LEU172 4.0 28.3 1.0 CG A:LEU172 4.2 32.7 1.0 CG A:LEU174 4.2 26.7 1.0 CA A:THR171 4.3 33.2 1.0 C A:THR171 4.3 31.7 1.0 OG1 A:THR171 4.4 33.2 1.0 CD1 A:LEU172 4.6 34.4 1.0 C A:LEU172 4.8 28.1 1.0 CG2 A:THR171 4.8 34.4 1.0 N A:GLY173 4.9 25.9 1.0 CB A:LEU174 5.0 24.7 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