Chlorine in PDB 4x8e: Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine, PDB code: 4x8e 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)	48.97 / 1.60
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	135.241, 135.241, 142.043, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 16.3

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Iron	(Fe)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine (pdb code 4x8e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine, PDB code: 4x8e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


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,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:24.7 occ:1.00 HH12 A:ARG90 2.5 23.0 1.0 HH21 A:ARG87 2.5 27.2 1.0 HE A:ARG87 2.6 26.5 1.0 O A:HOH883 3.0 30.0 1.0 HE1 A:HIS138 3.0 19.3 1.0 O A:HOH717 3.1 18.8 1.0 NH2 A:ARG87 3.3 22.7 1.0 CL A:CL513 3.3 51.1 1.0 NH1 A:ARG90 3.3 19.1 1.0 HZ3 A:TRP47 3.4 20.3 1.0 NE A:ARG87 3.4 22.1 1.0 O A:HOH826 3.6 26.3 1.0 HH11 A:ARG90 3.7 23.0 1.0 HH22 A:ARG90 3.8 28.7 1.0 HH2 A:TRP47 3.8 21.9 1.0 CE1 A:HIS138 3.8 16.1 1.0 O A:HOH702 3.8 18.5 1.0 CZ A:ARG87 3.8 22.4 1.0 CZ3 A:TRP47 3.9 16.9 1.0 HB2 A:ALA82 4.0 29.2 1.0 HH22 A:ARG87 4.0 27.2 1.0 HB1 A:ALA82 4.0 29.2 1.0 CH2 A:TRP47 4.2 18.3 1.0 H11 A:GOL507 4.2 56.0 1.0 HG A:SER43 4.2 22.7 1.0 CZ A:ARG90 4.3 20.3 1.0 HG21 A:THR141 4.3 22.0 1.0 NH2 A:ARG90 4.4 23.9 1.0 HD3 A:ARG87 4.4 27.9 1.0 CB A:ALA82 4.5 24.4 1.0 HD1 A:HIS138 4.5 20.7 1.0 ND1 A:HIS138 4.5 17.3 1.0 CD A:ARG87 4.6 23.3 1.0 OG A:SER43 4.7 18.9 1.0 OD1 A:ASP48 4.7 19.2 1.0 NE2 A:HIS138 4.7 16.2 1.0 CE3 A:TRP47 4.9 18.0 1.0 HG1 A:THR141 5.0 19.6 1.0 HB3 A:ALA82 5.0 29.2 1.0

Chlorine binding site 2 out of 7 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


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,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:29.9 occ:1.00 HB3 A:HIS417 2.7 22.2 1.0 HD2 A:PRO418 2.9 21.1 1.0 O A:HOH994 2.9 45.1 1.0 HG12 A:ILE419 3.1 21.4 1.0 O A:HOH876 3.2 30.9 1.0 HG2 A:PRO418 3.2 24.4 1.0 HG23 A:ILE419 3.3 25.3 1.0 O A:HOH1219 3.4 51.7 1.0 HD1 A:HIS417 3.6 23.7 1.0 CB A:HIS417 3.6 18.5 1.0 H A:ILE419 3.7 21.6 1.0 CD A:PRO418 3.7 17.6 1.0 HD13 A:ILE419 3.8 28.1 1.0 HB2 A:ASP392 3.8 36.2 1.0 CG A:PRO418 3.9 20.3 1.0 ND1 A:HIS417 3.9 19.8 1.0 CG1 A:ILE419 4.0 17.8 1.0 CG A:HIS417 4.0 18.6 1.0 HG21 A:ILE419 4.0 25.3 1.0 CG2 A:ILE419 4.0 21.1 1.0 N A:PRO418 4.2 16.9 1.0 HD11 A:ILE419 4.2 28.1 1.0 CD1 A:ILE419 4.2 23.5 1.0 HA A:HIS417 4.2 19.4 1.0 HB2 A:HIS417 4.2 22.2 1.0 O A:ASP392 4.2 19.7 1.0 HG3 A:PRO418 4.3 24.4 1.0 CA A:HIS417 4.4 16.1 1.0 N A:ILE419 4.5 18.0 1.0 HD3 A:PRO418 4.5 21.1 1.0 H A:ASP392 4.5 29.1 1.0 O A:HOH1104 4.6 60.8 1.0 O A:HOH1038 4.6 44.8 1.0 CB A:ILE419 4.6 19.9 1.0 C A:HIS417 4.6 17.8 1.0 HG13 A:ILE419 4.7 21.4 1.0 CB A:ASP392 4.7 30.2 1.0 HG22 A:ILE419 4.8 25.3 1.0 CE1 A:HIS417 4.9 23.5 1.0

Chlorine binding site 3 out of 7 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


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,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:44.6 occ:1.00 HH A:TYR393 2.0 26.6 1.0 H31 A:GOL507 2.5 63.9 1.0 H32 A:GOL507 2.6 63.9 1.0 OH A:TYR393 2.7 22.1 1.0 C3 A:GOL507 2.9 53.3 1.0 O A:HOH757 2.9 20.7 1.0 HE1 A:PHE384 3.1 29.5 1.0 HE1 A:TYR393 3.1 22.7 1.0 O3 A:GOL507 3.3 55.4 1.0 O A:HOH906 3.5 43.0 1.0 CE1 A:PHE384 3.6 24.6 1.0 CZ A:TYR393 3.6 21.0 1.0 CE1 A:TYR393 3.6 18.9 1.0 HO3 A:GOL507 3.7 66.5 1.0 HD1 A:PHE384 3.8 26.8 1.0 O A:HOH1262 3.9 57.0 1.0 H12 A:GOL507 3.9 56.0 1.0 CD1 A:PHE384 4.0 22.3 1.0 HG A:SER390 4.1 40.7 0.4 NE2 A:HIS417 4.1 21.1 1.0 C2 A:GOL507 4.3 52.6 1.0 OG A:SER390 4.4 33.9 0.4 O A:HOH1271 4.4 24.8 1.0 CZ A:PHE384 4.4 21.6 1.0 HZ A:PHE384 4.6 25.9 1.0 O A:HOH1261 4.6 46.6 1.0 C1 A:GOL507 4.7 46.7 1.0 HB3 A:SER390 4.7 42.3 0.6 O A:HOH1259 4.7 47.0 1.0 CD2 A:HIS417 4.7 20.6 1.0 HE1 A:TRP415 4.7 22.4 1.0 HD2 A:HIS417 4.8 24.7 1.0 CE1 A:HIS417 4.8 23.5 1.0 O A:HOH771 4.8 21.5 1.0 CE2 A:TYR393 4.8 20.3 1.0 H2 A:GOL507 4.9 63.1 1.0 HE1 A:HIS417 4.9 28.2 1.0 CD1 A:TYR393 4.9 17.5 1.0

Chlorine binding site 4 out of 7 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


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,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:51.1 occ:1.00 HH22 A:ARG90 2.2 28.7 1.0 H2 A:GOL507 2.8 63.1 1.0 NH2 A:ARG90 2.9 23.9 1.0 HB1 A:ALA82 2.9 29.2 1.0 HE A:ARG87 2.9 26.5 1.0 H11 A:GOL507 3.1 56.0 1.0 HG2 A:ARG87 3.2 27.6 1.0 HH12 A:ARG90 3.2 23.0 1.0 CL A:CL510 3.3 24.7 1.0 HH21 A:ARG90 3.4 28.7 1.0 H32 A:GOL507 3.5 63.9 1.0 NE A:ARG87 3.5 22.1 1.0 C2 A:GOL507 3.7 52.6 1.0 HH21 A:ARG87 3.8 27.2 1.0 CZ A:ARG90 3.8 20.3 1.0 NH1 A:ARG90 3.8 19.1 1.0 C1 A:GOL507 3.8 46.7 1.0 CB A:ALA82 3.9 24.4 1.0 O A:HOH883 3.9 30.0 1.0 CG A:ARG87 4.0 23.0 1.0 H12 A:GOL507 4.0 56.0 1.0 HG3 A:ARG87 4.1 27.6 1.0 HB2 A:ALA82 4.1 29.2 1.0 C3 A:GOL507 4.1 53.3 1.0 CD A:ARG87 4.2 23.3 1.0 CZ A:ARG87 4.2 22.4 1.0 NH2 A:ARG87 4.2 22.7 1.0 O A:ALA82 4.3 28.1 1.0 HD3 A:ARG87 4.4 27.9 1.0 HB3 A:ALA82 4.4 29.2 1.0 O A:HOH998 4.5 39.2 1.0 HH11 A:ARG90 4.6 23.0 1.0 HA A:ALA82 4.6 28.6 1.0 CA A:ALA82 4.7 23.8 1.0 O A:HOH1259 4.8 47.0 1.0 H A:ARG87 4.8 27.3 1.0 O2 A:GOL507 4.8 52.5 1.0 C A:ALA82 4.9 26.6 1.0 H31 A:GOL507 4.9 63.9 1.0 HH22 A:ARG87 4.9 27.2 1.0 NE A:ARG90 5.0 21.5 1.0

Chlorine binding site 5 out of 7 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


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,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl514 b:36.3 occ:1.00 H A:GLY389 2.4 44.6 1.0 H A:GLY391 2.5 37.7 1.0 HA2 A:GLY389 2.7 45.1 1.0 N A:GLY389 3.1 37.2 1.0 CA A:GLY389 3.2 37.6 1.0 H A:SER390 3.3 39.7 1.0 N A:GLY391 3.3 31.4 1.0 O A:HOH900 3.5 32.5 1.0 HA2 A:GLY387 3.5 39.2 1.0 N A:SER390 3.5 33.1 1.0 C A:GLY389 3.5 44.7 1.0 O A:HOH1256 3.6 65.7 1.0 HA2 A:GLY391 3.6 37.5 1.0 H A:GLY387 3.6 31.9 1.0 O A:HOH1180 3.6 30.5 1.0 O A:GLY391 3.7 27.4 1.0 CA A:GLY391 3.9 31.2 1.0 C A:GLY387 4.0 37.2 1.0 CA A:GLY387 4.0 32.7 1.0 HA3 A:GLY389 4.1 45.1 1.0 C A:GLY391 4.1 30.0 1.0 N A:ALA388 4.1 29.4 1.0 H A:ALA388 4.2 35.4 1.0 N A:GLY387 4.2 26.6 1.0 C A:ALA388 4.3 36.4 1.0 O A:GLY389 4.4 38.0 1.0 C A:SER390 4.4 38.0 1.0 O A:GLY387 4.5 34.8 1.0 O A:HOH1176 4.5 60.2 1.0 CA A:SER390 4.6 34.3 0.4 CA A:SER390 4.6 35.8 0.6 HA3 A:GLY391 4.8 37.5 1.0 CA A:ALA388 4.9 26.0 1.0 HA3 A:GLY387 5.0 39.2 1.0

Chlorine binding site 6 out of 7 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


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,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:41.3 occ:1.00 HH12 B:ARG90 2.5 34.6 1.0 HE B:ARG87 2.6 36.5 1.0 HH21 B:ARG87 2.6 38.1 1.0 O B:HOH919 3.0 48.3 1.0 O B:HOH985 3.0 52.4 1.0 HE1 B:HIS138 3.0 33.9 1.0 O B:HOH651 3.1 29.8 1.0 NH1 B:ARG90 3.3 28.8 1.0 HZ3 B:TRP47 3.4 35.5 1.0 NH2 B:ARG87 3.4 31.7 1.0 NE B:ARG87 3.4 30.4 1.0 O B:HOH644 3.7 28.7 1.0 HH22 B:ARG90 3.7 42.8 1.0 HH11 B:ARG90 3.8 34.6 1.0 HH2 B:TRP47 3.8 38.4 1.0 CE1 B:HIS138 3.8 28.3 1.0 CZ B:ARG87 3.9 32.1 1.0 CZ3 B:TRP47 3.9 29.6 1.0 HB1 B:ALA82 3.9 43.8 1.0 HB2 B:ALA82 4.0 43.8 1.0 HH22 B:ARG87 4.1 38.1 1.0 HG B:SER43 4.1 37.2 1.0 CH2 B:TRP47 4.1 32.0 1.0 CZ B:ARG90 4.3 29.8 1.0 NH2 B:ARG90 4.3 35.7 1.0 HD3 B:ARG87 4.4 41.9 1.0 CB B:ALA82 4.4 36.5 1.0 HG21 B:THR141 4.5 29.8 1.0 O B:HOH886 4.5 44.4 1.0 CD B:ARG87 4.5 34.9 1.0 HD1 B:HIS138 4.6 33.2 1.0 ND1 B:HIS138 4.6 27.6 1.0 OG B:SER43 4.6 31.0 1.0 NE2 B:HIS138 4.7 29.7 1.0 OD1 B:ASP48 4.8 31.7 1.0 HG2 B:ARG87 4.9 38.7 1.0 CE3 B:TRP47 4.9 31.1 1.0

Chlorine binding site 7 out of 7 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


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,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl507 b:38.1 occ:1.00 HB3 B:HIS417 2.7 29.5 1.0 HD2 B:PRO418 2.8 29.7 1.0 O B:HOH954 3.0 53.0 1.0 HG12 B:ILE419 3.0 30.3 1.0 HG23 B:ILE419 3.3 29.6 1.0 O B:HOH808 3.3 39.8 1.0 HG2 B:PRO418 3.3 30.7 1.0 O B:HOH1013 3.3 58.8 1.0 H B:ILE419 3.6 29.2 1.0 HD1 B:HIS417 3.6 34.8 1.0 CD B:PRO418 3.6 24.7 1.0 CB B:HIS417 3.6 24.6 1.0 HB2 B:ASP392 3.8 41.1 1.0 CG B:PRO418 3.9 25.6 1.0 CG1 B:ILE419 3.9 25.2 1.0 ND1 B:HIS417 3.9 29.0 1.0 HD13 B:ILE419 4.0 34.2 1.0 HG21 B:ILE419 4.0 29.6 1.0 CG B:HIS417 4.0 25.6 1.0 CG2 B:ILE419 4.0 24.6 1.0 N B:PRO418 4.2 22.1 1.0 HA B:HIS417 4.2 28.1 1.0 HB2 B:HIS417 4.2 29.5 1.0 O B:ASP392 4.3 25.6 1.0 HD11 B:ILE419 4.3 34.2 1.0 CD1 B:ILE419 4.3 28.5 1.0 CA B:HIS417 4.4 23.4 1.0 HG3 B:PRO418 4.4 30.7 1.0 HD3 B:PRO418 4.4 29.7 1.0 N B:ILE419 4.4 24.3 1.0 H B:ASP392 4.5 37.1 1.0 CB B:ILE419 4.5 23.4 1.0 C B:HIS417 4.6 25.4 1.0 HG13 B:ILE419 4.6 30.3 1.0 CB B:ASP392 4.8 34.3 1.0 HG22 B:ILE419 4.8 29.6 1.0 CE1 B:HIS417 4.9 35.6 1.0 HE2 B:PHE280 4.9 28.7 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