Chlorine in PDB 7ncl: Glutathione-S-Transferase Glig Mutant E82Q

The structure of Glutathione-S-Transferase Glig Mutant E82Q, PDB code: 7ncl was solved by M.Groll, E.M.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.33, 85.27, 346.25, 90, 90, 90
R / Rfree (%)	17.5 / 22.1

The binding sites of Chlorine atom in the Glutathione-S-Transferase Glig Mutant E82Q (pdb code 7ncl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Glutathione-S-Transferase Glig Mutant E82Q, PDB code: 7ncl:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Glutathione-S-Transferase Glig Mutant E82Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Glutathione-S-Transferase Glig Mutant E82Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:53.0 occ:1.00 NE2 A:GLN82 3.2 45.4 1.0 N A:THR84 3.3 24.8 1.0 CB A:GLN82 3.5 36.1 1.0 CB A:THR84 3.6 25.6 1.0 O A:HOH495 3.6 36.8 1.0 CG2 B:THR116 3.6 26.2 1.0 OG1 A:THR84 3.6 25.4 1.0 OG A:SER83 3.6 28.0 1.0 N A:SER83 3.6 27.9 1.0 C A:GLN82 3.9 29.5 1.0 CB B:ALA120 4.0 25.7 1.0 CA A:GLN82 4.0 31.8 1.0 CG2 A:THR119 4.0 23.7 1.0 CA A:THR84 4.0 25.3 1.0 CL A:CL302 4.1 57.3 1.0 O A:HOH419 4.1 34.0 1.0 CD A:GLN82 4.2 44.8 1.0 C A:SER83 4.3 26.1 1.0 CA A:SER83 4.3 27.5 1.0 CG A:GLN82 4.4 40.7 1.0 CB A:SER83 4.6 27.7 1.0 O A:GLN82 4.6 29.4 1.0 CG2 A:THR84 4.8 25.7 1.0 N A:SER85 4.9 24.3 1.0 CB A:THR119 5.0 23.9 1.0 OG1 A:THR119 5.0 24.4 1.0

Chlorine binding site 2 out of 5 in the Glutathione-S-Transferase Glig Mutant E82Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Glutathione-S-Transferase Glig Mutant E82Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:57.3 occ:1.00 OG A:SER83 3.1 28.0 1.0 N A:SER83 3.2 27.9 1.0 CB A:SER83 3.5 27.7 1.0 CG A:ASN27 3.6 30.4 1.0 CB A:ASN27 3.7 29.5 1.0 O A:HOH465 3.7 36.0 1.0 ND2 A:ASN27 3.8 30.4 1.0 CD A:PRO65 3.9 25.8 1.0 CA A:SER83 4.0 27.5 1.0 OD1 A:ASN27 4.0 31.8 1.0 CL A:CL301 4.1 53.0 1.0 C A:GLN82 4.2 29.5 1.0 CA A:GLN82 4.2 31.8 1.0 NE2 A:GLN82 4.3 45.4 1.0 O A:VAL64 4.5 28.3 1.0 CG A:PRO65 4.7 25.5 1.0 N A:PRO65 4.8 25.5 1.0 CA A:ASN27 4.9 27.9 1.0

Chlorine binding site 3 out of 5 in the Glutathione-S-Transferase Glig Mutant E82Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Glutathione-S-Transferase Glig Mutant E82Q within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:46.1 occ:1.00 N B:THR84 3.4 24.8 1.0 OG B:SER83 3.6 27.9 1.0 CB B:GLN82 3.6 37.0 1.0 N B:SER83 3.6 27.6 1.0 CB B:THR84 3.6 24.3 1.0 O B:HOH456 3.6 31.4 1.0 OE1 B:GLN82 3.6 51.1 1.0 OG1 B:THR84 3.7 25.3 1.0 CG2 A:THR116 3.7 28.0 1.0 C B:GLN82 3.9 29.6 1.0 CB A:ALA120 4.0 26.5 1.0 CA B:GLN82 4.0 32.8 1.0 CA B:THR84 4.1 24.4 1.0 O B:HOH430 4.2 37.9 1.0 CG2 B:THR119 4.3 25.0 1.0 C B:SER83 4.3 26.6 1.0 CA B:SER83 4.3 27.4 1.0 CL B:CL302 4.4 61.2 1.0 CD B:GLN82 4.5 46.8 1.0 CB B:SER83 4.5 27.2 1.0 CG B:GLN82 4.6 41.8 1.0 O B:GLN82 4.7 28.5 1.0 CG2 B:THR84 4.9 23.5 1.0 N B:SER85 5.0 22.5 1.0

Chlorine binding site 4 out of 5 in the Glutathione-S-Transferase Glig Mutant E82Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Glutathione-S-Transferase Glig Mutant E82Q within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:61.2 occ:1.00 N B:SER83 3.2 27.6 1.0 OG B:SER83 3.5 27.9 1.0 O B:HOH422 3.5 35.2 1.0 CB B:SER83 3.6 27.2 1.0 CG B:ASN27 3.7 32.1 1.0 CB B:ASN27 3.7 30.0 1.0 CD B:PRO65 3.8 28.2 1.0 ND2 B:ASN27 3.9 31.7 1.0 CA B:SER83 4.0 27.4 1.0 OD1 B:ASN27 4.0 33.9 1.0 CA B:GLN82 4.1 32.8 1.0 C B:GLN82 4.1 29.6 1.0 O B:VAL64 4.2 28.5 1.0 CL B:CL301 4.4 46.1 1.0 N B:PRO65 4.7 27.3 1.0 CG B:PRO65 4.7 27.3 1.0 C B:VAL64 4.8 28.7 1.0 O B:HOH474 4.8 43.1 1.0 OE1 B:GLN82 4.9 51.1 1.0 O B:HOH444 5.0 31.3 1.0

Chlorine binding site 5 out of 5 in the Glutathione-S-Transferase Glig Mutant E82Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Glutathione-S-Transferase Glig Mutant E82Q within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:54.0 occ:1.00 N C:SER83 3.2 29.4 1.0 OG C:SER83 3.2 33.6 1.0 CB C:SER83 3.5 31.5 1.0 CG C:ASN27 3.7 32.1 1.0 CB C:ASN27 3.8 30.6 1.0 O C:HOH429 3.8 37.3 1.0 CA C:SER83 3.9 30.5 1.0 CD C:PRO65 4.0 26.3 1.0 OD1 C:ASN27 4.0 33.5 1.0 ND2 C:ASN27 4.1 33.0 1.0 C C:GLN82 4.1 30.3 1.0 CA C:GLN82 4.1 34.7 1.0 O C:HOH493 4.2 33.2 1.0 O C:VAL64 4.5 28.3 1.0 NE2 C:GLN82 4.8 52.2 1.0 CG C:PRO65 4.8 25.7 1.0 O C:HOH416 4.8 43.6 1.0 N C:PRO65 4.8 26.0 1.0 CB C:GLN82 5.0 39.4 1.0

K.Scherlach, W.Kuttenlochner, D.H.Scharf, A.A.Brakhage, C.Hertweck, M.Groll, E.Huber. Structural and Mechanistic Insights Into C-S Bond Formation in Gliotoxin. Angew.Chem.Int.Ed.Engl. 2021.
ISSN: ESSN 1521-3773
PubMed: 33909314
DOI: 10.1002/ANIE.202104372