Chlorine in PDB 4x8d: Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine, PDB code: 4x8d was solved by A.Vit, K.V.Goncharenko, W.Blankenfeldt, F.P.Seebeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.83 / 1.98
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	135.292, 135.292, 141.293, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.3

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine also contains other interesting chemical elements:

Magnesium	(Mg)	7 atoms
Manganese	(Mn)	2 atoms
Calcium	(Ca)	2 atoms

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>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine (pdb code 4x8d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine, PDB code: 4x8d:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:37.0 occ:1.00 H A:ALA82 2.4 28.8 1.0 HE1 A:HIS51 2.8 23.9 1.0 HG2 A:3GC501 2.8 23.4 1.0 O A:HOH1102 2.9 39.5 1.0 O A:HOH1219 3.0 32.3 1.0 HB3 A:ALA82 3.0 30.5 1.0 N A:ALA82 3.3 23.9 1.0 HA A:ASP81 3.3 28.9 1.0 O A:HOH1087 3.5 16.9 1.0 HB2 A:ALA82 3.5 30.5 1.0 HH A:TYR377 3.6 26.7 1.0 CB A:ALA82 3.6 25.4 1.0 CE1 A:HIS51 3.7 19.9 1.0 OH A:TYR377 3.9 22.3 1.0 HD2 A:PHE83 3.9 35.9 1.0 SG2 A:3GC501 3.9 19.5 1.0 CA A:ALA82 4.0 25.4 1.0 H A:PHE83 4.1 31.9 1.0 OD1 A:ASP81 4.1 28.5 1.0 O A:TYR80 4.1 21.9 1.0 CA A:ASP81 4.2 24.1 1.0 C A:ASP81 4.2 24.6 1.0 HE2 A:PHE83 4.3 35.9 1.0 HE22 A:GLN55 4.4 31.0 1.0 CD2 A:PHE83 4.5 29.9 1.0 HB1 A:ALA82 4.5 30.5 1.0 NE2 A:HIS51 4.5 18.9 1.0 NE2 A:GLN55 4.6 25.8 1.0 ND1 A:HIS51 4.6 19.1 1.0 HD1 A:HIS51 4.7 22.9 1.0 CE2 A:PHE83 4.7 29.9 1.0 N A:PHE83 4.7 26.6 1.0 HE1 A:AVI502 4.7 24.7 1.0 HH2 A:TRP47 4.8 23.0 1.0 HA A:ALA82 4.8 30.5 1.0 HB22 A:3GC501 4.8 25.5 1.0 CD A:GLN55 4.8 24.2 1.0 O A:HOH1197 4.8 57.8 1.0 CG A:ASP81 4.9 27.9 1.0 HE21 A:GLN55 4.9 31.0 1.0 C A:ALA82 4.9 27.3 1.0 MN A:MN503 4.9 24.6 1.0 OE1 A:GLN55 4.9 24.3 1.0 CZ A:TYR377 5.0 22.6 1.0 HH21 A:ARG379 5.0 49.3 1.0

Chlorine binding site 2 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:48.3 occ:1.00 H A:ASP432 2.3 25.1 1.0 HA A:TRP431 3.0 22.2 1.0 HG2 A:ARG292 3.1 21.5 1.0 N A:ASP432 3.2 20.9 1.0 HE A:ARG292 3.2 25.4 1.0 HB2 A:ASP432 3.4 28.3 1.0 HD3 A:ARG292 3.5 24.2 1.0 CG A:ASP432 3.7 25.3 1.0 NE A:ARG292 3.8 21.2 1.0 CB A:ASP432 3.8 23.6 1.0 CD A:ARG292 3.9 20.2 1.0 CG A:ARG292 3.9 17.9 1.0 CA A:TRP431 3.9 18.5 1.0 OD2 A:ASP432 3.9 30.1 1.0 O A:HOH642 4.0 55.7 1.0 OD1 A:ASP432 4.0 22.9 1.0 C A:TRP431 4.0 18.9 1.0 HB3 A:ARG292 4.1 21.6 1.0 CA A:ASP432 4.1 22.5 1.0 HB3 A:TRP431 4.2 23.1 1.0 HA A:ALA291 4.3 22.9 1.0 O A:HOH888 4.4 41.5 1.0 CB A:ARG292 4.5 18.0 1.0 CB A:TRP431 4.6 19.3 1.0 HD1 A:TRP431 4.6 25.1 1.0 O A:HOH957 4.6 46.8 1.0 HG3 A:ARG292 4.6 21.5 1.0 O A:ALA430 4.7 18.2 1.0 C A:ALA291 4.7 19.4 1.0 HA A:ASP432 4.7 27.0 1.0 HB3 A:ASP432 4.8 28.3 1.0 HD2 A:ARG292 4.8 24.2 1.0 N A:ARG292 4.8 18.1 1.0 H A:ARG292 4.9 21.7 1.0 HH21 A:ARG292 4.9 24.6 1.0 CZ A:ARG292 4.9 20.2 1.0 N A:TRP431 5.0 17.8 1.0 O A:ALA291 5.0 20.2 1.0

Chlorine binding site 3 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:27.6 occ:1.00 HB3 A:HIS417 2.7 23.2 1.0 HD2 A:PRO418 2.8 23.2 1.0 O A:HOH1054 3.0 49.2 1.0 HG12 A:ILE419 3.1 23.6 1.0 O A:HOH1047 3.1 26.1 1.0 O A:HOH1194 3.1 60.9 1.0 HG2 A:PRO418 3.3 23.3 1.0 O A:HOH1161 3.3 47.2 1.0 HG23 A:ILE419 3.4 27.4 1.0 HD1 A:HIS417 3.6 24.1 1.0 CB A:HIS417 3.6 19.3 1.0 CD A:PRO418 3.6 19.4 1.0 H A:ILE419 3.7 22.3 1.0 HD13 A:ILE419 3.7 27.3 1.0 HB2 A:ASP392 3.8 33.1 1.0 ND1 A:HIS417 3.8 20.1 1.0 CG A:PRO418 3.9 19.4 1.0 CG A:HIS417 3.9 19.2 1.0 CG1 A:ILE419 3.9 19.7 1.0 HD11 A:ILE419 4.1 27.3 1.0 HG21 A:ILE419 4.1 27.4 1.0 CD1 A:ILE419 4.1 22.8 1.0 CG2 A:ILE419 4.1 22.8 1.0 HA A:HIS417 4.1 22.4 1.0 N A:PRO418 4.2 19.2 1.0 HB2 A:HIS417 4.2 23.2 1.0 O A:ASP392 4.2 20.4 1.0 HG3 A:PRO418 4.3 23.3 1.0 CA A:HIS417 4.3 18.7 1.0 HD3 A:PRO418 4.4 23.2 1.0 H A:ASP392 4.4 27.8 1.0 N A:ILE419 4.5 18.6 1.0 O A:HOH1030 4.5 40.4 1.0 C A:HIS417 4.6 19.0 1.0 CB A:ILE419 4.6 20.4 1.0 HG13 A:ILE419 4.6 23.6 1.0 CE1 A:HIS417 4.7 21.3 1.0 CB A:ASP392 4.8 27.6 1.0 O A:HOH1162 4.8 56.7 1.0 CD2 A:HIS417 4.8 19.6 1.0 HG22 A:ILE419 4.9 27.4 1.0

Chlorine binding site 4 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:46.8 occ:1.00 H A:GLY389 2.4 39.2 1.0 H A:GLY391 2.4 32.5 1.0 HA2 A:GLY389 2.8 40.3 1.0 N A:GLY389 3.1 32.7 1.0 CA A:GLY389 3.2 33.6 1.0 H A:SER390 3.3 37.4 0.4 H A:SER390 3.3 37.4 0.6 N A:GLY391 3.3 27.1 1.0 O A:HOH1018 3.4 33.3 1.0 N A:SER390 3.5 31.2 1.0 C A:GLY389 3.6 32.0 1.0 HA2 A:GLY391 3.6 31.5 1.0 HA2 A:GLY387 3.6 38.3 1.0 O A:HOH1026 3.7 30.0 1.0 H A:GLY387 3.7 33.8 1.0 O A:GLY391 3.8 25.8 1.0 CA A:GLY391 3.8 26.2 1.0 C A:GLY387 4.0 33.7 1.0 CA A:GLY387 4.1 31.9 1.0 HA3 A:GLY389 4.1 40.3 1.0 C A:GLY391 4.1 24.7 1.0 N A:ALA388 4.2 30.9 1.0 H A:ALA388 4.2 37.1 1.0 N A:GLY387 4.3 28.2 1.0 C A:SER390 4.3 28.2 1.0 C A:ALA388 4.4 30.7 1.0 O A:GLY387 4.4 36.8 1.0 O A:GLY389 4.4 31.7 1.0 CA A:SER390 4.5 29.6 0.4 CA A:SER390 4.5 29.7 0.6 O A:HOH1142 4.6 61.7 1.0 HA3 A:GLY391 4.7 31.5 1.0 CA A:ALA388 4.9 29.4 1.0 HA3 A:GLY387 5.0 38.3 1.0

Chlorine binding site 5 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl514 b:31.7 occ:1.00 HE A:ARG22 2.1 30.9 1.0 HH21 A:ARG22 2.8 27.7 1.0 O A:HOH891 2.9 58.0 1.0 HD11 A:LEU143 2.9 23.6 1.0 NE A:ARG22 3.0 25.8 1.0 O A:HOH1004 3.0 56.6 1.0 O A:HOH1158 3.1 42.0 1.0 HG3 A:ARG22 3.2 31.7 1.0 HA3 A:GLY331 3.3 24.7 1.0 HD11 A:LEU26 3.3 23.8 1.0 NH2 A:ARG22 3.5 23.1 1.0 HD21 A:LEU26 3.5 25.9 1.0 O A:HOH1067 3.5 66.2 1.0 HG2 A:ARG22 3.6 31.7 1.0 HH21 A:ARG25 3.7 41.8 1.0 CZ A:ARG22 3.7 23.7 1.0 CG A:ARG22 3.8 26.4 1.0 HD21 A:LEU143 3.8 21.9 1.0 CD1 A:LEU143 3.9 19.7 1.0 CD A:ARG22 4.0 26.5 1.0 HG A:LEU26 4.1 23.7 1.0 CD1 A:LEU26 4.2 19.8 1.0 CA A:GLY331 4.2 20.6 1.0 HH22 A:ARG22 4.2 27.7 1.0 HD12 A:LEU143 4.3 23.6 1.0 CD2 A:LEU26 4.3 21.6 1.0 HD2 A:ARG22 4.4 31.8 1.0 O A:HOH1042 4.4 56.6 1.0 HD13 A:LEU143 4.4 23.6 1.0 O A:GLY330 4.4 24.8 1.0 HG A:LEU143 4.4 21.7 1.0 NH2 A:ARG25 4.4 34.8 1.0 CG A:LEU26 4.4 19.7 1.0 O A:GLY331 4.5 21.7 1.0 C A:GLY331 4.5 20.6 1.0 HA2 A:GLY331 4.5 24.7 1.0 CG A:LEU143 4.6 18.1 1.0 CD2 A:LEU143 4.6 18.2 1.0 HD12 A:LEU26 4.6 23.8 1.0 HB3 A:ASP139 4.7 21.5 1.0 HH22 A:ARG25 4.7 41.8 1.0 HD3 A:ARG22 4.7 31.8 1.0 HD23 A:LEU26 4.8 25.9 1.0 HE A:ARG25 4.9 42.5 1.0 HD13 A:LEU26 4.9 23.8 1.0 HD22 A:LEU26 5.0 25.9 1.0

Chlorine binding site 6 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl515 b:36.7 occ:1.00 H A:GLY158 2.2 31.8 1.0 HA2 A:GLY158 2.8 31.1 1.0 N A:GLY158 2.9 26.5 1.0 O A:HOH756 3.0 30.4 1.0 HA3 A:GLY156 3.1 37.0 1.0 CA A:GLY158 3.2 25.9 1.0 H A:SER157 3.6 32.3 0.6 H A:SER157 3.6 32.3 0.4 O A:HOH1048 3.6 43.8 1.0 C A:GLY158 3.6 25.3 1.0 N A:SER157 3.8 26.9 1.0 HD12 A:LEU334 3.8 25.7 1.0 CA A:GLY156 3.9 30.8 1.0 C A:GLY156 3.9 28.0 1.0 H A:GLY156 4.0 36.4 1.0 O A:HOH965 4.0 38.9 1.0 O A:GLY158 4.1 25.6 1.0 HA3 A:GLY158 4.1 31.1 1.0 C A:SER157 4.1 26.4 1.0 HD11 A:LEU334 4.2 25.7 1.0 N A:THR159 4.2 24.3 1.0 N A:GLY156 4.4 30.3 1.0 H A:THR159 4.4 29.2 1.0 HG23 A:THR159 4.4 37.4 1.0 CD1 A:LEU334 4.5 21.4 1.0 CA A:SER157 4.6 26.8 0.6 CA A:SER157 4.6 26.6 0.4 O A:GLY156 4.6 27.6 1.0 HA2 A:GLY156 4.7 37.0 1.0 O A:HOH1035 4.7 56.5 1.0 O A:ASP332 4.7 19.3 1.0 HA A:THR159 5.0 30.8 1.0

Chlorine binding site 7 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl516 b:36.8 occ:1.00 H A:ARG314 2.3 29.1 1.0 HB3 A:ASP319 2.7 42.5 1.0 HA A:ARG313 2.7 31.0 1.0 N A:ARG314 3.2 24.2 1.0 HB3 A:ARG313 3.4 29.8 1.0 HA2 A:GLY318 3.5 30.3 1.0 CA A:ARG313 3.5 25.8 1.0 CB A:ASP319 3.6 35.5 1.0 C A:GLY318 3.6 26.4 1.0 N A:ASP319 3.6 27.5 1.0 O A:HOH990 3.7 41.4 1.0 HA A:ASP319 3.7 35.1 1.0 HB2 A:ARG314 3.7 30.5 1.0 HG2 A:ARG313 3.8 30.1 1.0 C A:ARG313 3.8 24.7 1.0 CB A:ARG313 3.9 24.9 1.0 CA A:ASP319 3.9 29.2 1.0 O A:GLY318 3.9 26.0 1.0 H A:ASP319 3.9 33.0 1.0 HB3 A:ARG314 4.0 30.5 1.0 CA A:GLY318 4.0 25.2 1.0 HB2 A:ASP319 4.1 42.5 1.0 CB A:ARG314 4.2 25.4 1.0 CA A:ARG314 4.2 23.2 1.0 H A:TYR315 4.4 26.7 1.0 CG A:ARG313 4.4 25.1 1.0 CG A:ASP319 4.4 47.0 1.0 O A:ARG312 4.4 27.6 1.0 HA3 A:GLY318 4.5 30.3 1.0 N A:ARG313 4.7 25.9 1.0 HB2 A:ARG313 4.7 29.8 1.0 HA A:ARG314 4.8 27.9 1.0 HD3 A:ARG313 5.0 29.5 1.0 OD2 A:ASP319 5.0 55.9 1.0 OD1 A:ASP319 5.0 49.2 1.0

Chlorine binding site 8 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:60.5 occ:1.00 H B:GLY389 2.4 59.1 1.0 H B:GLY391 2.5 56.3 1.0 HA2 B:GLY389 2.8 59.9 1.0 N B:GLY389 3.1 49.3 1.0 CA B:GLY389 3.2 49.9 1.0 HA2 B:GLY387 3.3 62.5 1.0 H B:SER390 3.4 56.6 1.0 N B:GLY391 3.4 46.9 1.0 O B:HOH848 3.4 46.8 1.0 O B:HOH870 3.4 46.3 1.0 C B:GLY389 3.5 49.6 1.0 N B:SER390 3.6 47.1 1.0 H B:GLY387 3.6 56.1 1.0 HA2 B:GLY391 3.6 56.0 1.0 O B:GLY391 3.8 42.8 1.0 CA B:GLY391 3.9 46.7 1.0 CA B:GLY387 3.9 52.1 1.0 C B:GLY387 4.0 53.0 1.0 H B:ALA388 4.0 59.5 1.0 N B:ALA388 4.1 49.6 1.0 HA3 B:GLY389 4.1 59.9 1.0 N B:GLY387 4.1 46.8 1.0 C B:GLY391 4.2 43.9 1.0 O B:GLY389 4.3 52.7 1.0 C B:ALA388 4.4 50.2 1.0 C B:SER390 4.4 47.0 1.0 CA B:SER390 4.6 48.1 1.0 O B:GLY387 4.6 55.3 1.0 HA3 B:GLY387 4.8 62.5 1.0 HA3 B:GLY391 4.8 56.0 1.0 CA B:ALA388 4.9 49.3 1.0

Chlorine binding site 9 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl507 b:58.3 occ:1.00 H B:ALA75 2.4 62.0 1.0 HB2 B:ALA75 2.9 63.6 1.0 HD2 B:PRO74 3.0 70.2 1.0 O B:HOH613 3.0 68.4 1.0 HB2 B:PRO74 3.1 64.7 1.0 HB3 B:GLU73 3.2 65.6 1.0 N B:ALA75 3.2 51.7 1.0 HB3 B:ALA75 3.2 63.6 1.0 CB B:ALA75 3.4 53.0 1.0 CD B:PRO74 3.7 58.5 1.0 HG2 B:PRO74 3.8 68.3 1.0 N B:PRO74 3.8 54.8 1.0 CB B:PRO74 3.8 53.9 1.0 CA B:ALA75 3.9 51.0 1.0 OE1 B:GLU73 3.9 62.9 1.0 CG B:PRO74 4.0 56.9 1.0 C B:PRO74 4.1 50.5 1.0 CB B:GLU73 4.1 54.6 1.0 CA B:PRO74 4.2 52.0 1.0 HB1 B:ALA75 4.3 63.6 1.0 HA B:ALA75 4.4 61.1 1.0 C B:GLU73 4.4 52.5 1.0 HD3 B:PRO74 4.5 70.2 1.0 MG B:MG505 4.6 34.6 1.0 HB2 B:GLU73 4.6 65.6 1.0 HB3 B:PRO74 4.7 64.7 1.0 H B:VAL76 4.7 58.5 1.0 CA B:GLU73 4.7 54.7 1.0 CD B:GLU73 4.7 60.7 1.0 HA B:GLU73 4.7 65.7 1.0 CG B:GLU73 4.9 57.0 1.0 HG3 B:PRO74 5.0 68.3 1.0

Chlorine binding site 10 out of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl508 b:68.2 occ:1.00 H B:ALA82 2.3 49.4 1.0 HE1 B:HIS51 2.9 43.3 1.0 HB3 B:ALA82 3.1 49.9 1.0 HA B:ASP81 3.1 51.4 1.0 N B:ALA82 3.1 41.2 1.0 HB2 B:ALA82 3.5 49.9 1.0 CB B:ALA82 3.6 41.5 1.0 CE1 B:HIS51 3.7 36.1 1.0 HD2 B:PHE83 3.8 62.3 1.0 O B:TYR80 3.9 40.2 1.0 O B:HOH886 3.9 29.4 1.0 CA B:ASP81 3.9 42.8 1.0 H B:PHE83 4.0 53.3 1.0 CA B:ALA82 4.0 42.1 1.0 C B:ASP81 4.0 41.7 1.0 O B:HOH800 4.0 58.8 1.0 OD1 B:ASP81 4.1 47.7 1.0 HH B:TYR377 4.2 45.5 1.0 HD1 B:HIS51 4.3 43.9 1.0 SG2 B:3GC501 4.3 34.4 1.0 HG2 B:3GC501 4.3 41.2 1.0 HE22 B:GLN55 4.3 49.7 1.0 ND1 B:HIS51 4.4 36.6 1.0 HE2 B:PHE83 4.5 60.7 1.0 NE2 B:GLN55 4.5 41.4 1.0 CD2 B:PHE83 4.5 52.0 1.0 HB1 B:ALA82 4.5 49.9 1.0 OH B:TYR377 4.5 38.0 1.0 N B:PHE83 4.6 44.4 1.0 CG B:ASP81 4.7 47.9 1.0 HE21 B:GLN55 4.7 49.7 1.0 HA B:ALA82 4.7 50.5 1.0 C B:TYR80 4.8 42.0 1.0 NE2 B:HIS51 4.8 34.4 1.0 C B:ALA82 4.8 43.6 1.0 HH2 B:TRP47 4.8 43.0 1.0 CD B:GLN55 4.8 40.1 1.0 N B:ASP81 4.8 43.3 1.0 CE2 B:PHE83 4.9 50.6 1.0 CB B:ASP81 4.9 44.8 1.0

K.V.Goncharenko, A.Vit, W.Blankenfeldt, F.P.Seebeck. Structure of the Sulfoxide Synthase Egtb From the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015.
ISSN: ESSN 1521-3773
PubMed: 25597398
DOI: 10.1002/ANIE.201410045