Chlorine in PDB 4x8b: Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb, Apo Form

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb, Apo Form, PDB code: 4x8b 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)	48.75 / 1.70
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	134.780, 134.780, 141.204, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 15.7

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb, Apo Form 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, Apo Form (pdb code 4x8b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb, Apo Form, PDB code: 4x8b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb, Apo Form


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, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:20.7 occ:1.00 HH12 A:ARG90 2.5 19.1 1.0 HE A:ARG87 2.8 26.9 1.0 HH21 A:ARG87 2.8 28.7 1.0 HE1 A:HIS138 2.9 18.3 1.0 O A:HOH837 3.1 24.8 1.0 O A:HOH750 3.1 15.1 1.0 HZ3 A:TRP47 3.2 16.9 1.0 NH1 A:ARG90 3.3 15.9 1.0 O A:HOH1272 3.3 19.8 1.0 HH2 A:TRP47 3.5 17.4 1.0 NE A:ARG87 3.6 22.4 1.0 NH2 A:ARG87 3.6 23.9 1.0 HH22 A:ARG90 3.7 20.8 1.0 CZ3 A:TRP47 3.7 14.1 1.0 HH11 A:ARG90 3.7 19.1 1.0 CE1 A:HIS138 3.7 15.2 1.0 HB2 A:ALA82 3.8 23.8 1.0 HB1 A:ALA82 3.9 23.8 1.0 CH2 A:TRP47 3.9 14.5 1.0 CZ A:ARG87 4.1 21.4 1.0 CZ A:ARG90 4.2 15.8 1.0 HG A:SER43 4.3 19.2 1.0 CB A:ALA82 4.3 19.9 1.0 HH22 A:ARG87 4.3 28.7 1.0 NH2 A:ARG90 4.3 17.4 1.0 HD3 A:ARG87 4.5 26.0 1.0 NE2 A:HIS138 4.6 14.6 1.0 HG21 A:THR141 4.6 19.8 1.0 ND1 A:HIS138 4.6 14.2 1.0 HD1 A:HIS138 4.6 17.0 1.0 CD A:ARG87 4.7 21.7 1.0 OG A:SER43 4.8 16.0 1.0 HB3 A:ALA82 4.8 23.8 1.0 CE3 A:TRP47 4.8 13.4 1.0 OD1 A:ASP48 4.9 15.3 1.0

Chlorine binding site 2 out of 2 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb, Apo Form


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, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:27.7 occ:1.00 HH12 B:ARG90 2.4 30.9 1.0 HE B:ARG87 2.8 34.7 1.0 HH21 B:ARG87 2.9 40.0 1.0 HE1 B:HIS138 2.9 26.4 1.0 O B:HOH848 3.1 32.6 1.0 HZ3 B:TRP47 3.2 27.3 1.0 O B:HOH681 3.2 22.3 1.0 NH1 B:ARG90 3.3 25.7 1.0 O B:HOH1097 3.3 29.2 1.0 NE B:ARG87 3.6 28.9 1.0 HH2 B:TRP47 3.6 26.4 1.0 HH22 B:ARG90 3.6 29.0 1.0 NH2 B:ARG87 3.6 33.4 1.0 HH11 B:ARG90 3.7 30.9 1.0 HB2 B:ALA82 3.7 31.0 1.0 HB1 B:ALA82 3.7 31.0 1.0 CE1 B:HIS138 3.7 22.0 1.0 CZ3 B:TRP47 3.8 22.7 1.0 CH2 B:TRP47 4.0 22.0 1.0 CZ B:ARG87 4.1 33.7 1.0 HG B:SER43 4.2 27.2 1.0 CB B:ALA82 4.2 25.8 1.0 CZ B:ARG90 4.2 24.6 1.0 NH2 B:ARG90 4.2 24.1 1.0 HH22 B:ARG87 4.3 40.0 1.0 HD3 B:ARG87 4.5 33.8 1.0 NE2 B:HIS138 4.6 22.8 1.0 ND1 B:HIS138 4.6 20.8 1.0 CD B:ARG87 4.6 28.2 1.0 HD1 B:HIS138 4.7 25.0 1.0 OG B:SER43 4.7 22.7 1.0 HB3 B:ALA82 4.8 31.0 1.0 HG21 B:THR141 4.8 25.2 1.0 CE3 B:TRP47 4.9 21.9 1.0 OD1 B:ASP48 4.9 22.9 1.0 HG2 B:ARG87 4.9 35.2 1.0 FE B:FE508 4.9 21.5 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