Chlorine in PDB 6pnm: Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide

All present enzymatic activity of Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide:
1.20.4.2; 1.8.5.1; 2.5.1.18;

The structure of Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide, PDB code: 6pnm was solved by A.J.Oakley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.48 / 1.82
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.250, 57.250, 139.850, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 20.8

The binding sites of Chlorine atom in the Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide (pdb code 6pnm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide, PDB code: 6pnm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:44.8 occ:0.66 CL7 A:XX01001 0.0 44.8 0.7 C7 A:XX01001 1.5 40.8 0.7 C62 A:XX01001 2.4 42.0 0.7 C61 A:XX01001 2.5 42.3 0.7 O72 A:XX01001 2.8 43.3 0.7 S7 A:XX01001 3.2 43.3 0.7 CA A:GLY128 3.4 25.3 0.4 N8 A:XX01001 3.5 49.4 0.7 CG1 A:VAL127 3.6 29.7 0.6 C52 A:XX01001 3.7 38.6 0.7 C51 A:XX01001 3.8 41.1 0.7 O A:HOH1207 3.8 27.6 1.0 CB A:VAL127 3.9 28.1 0.6 O A:HOH1320 4.0 42.5 1.0 N A:GLY128 4.1 23.4 0.4 C92 A:XX01001 4.2 51.1 0.7 C4 A:XX01001 4.3 38.5 0.7 N A:GLY128 4.3 26.6 0.6 C A:VAL127 4.5 27.6 0.6 O71 A:XX01001 4.6 42.0 0.7 C A:GLY128 4.6 26.9 0.4 C91 A:XX01001 4.7 51.0 0.7 CD1 A:ILE131 4.7 44.1 1.0 O A:PRO124 4.7 23.7 1.0 C62 A:XX01001 4.8 28.8 0.3 CA A:VAL127 4.8 26.1 0.6 CA A:GLY128 4.8 26.5 0.6 C52 A:XX01001 4.9 28.5 0.3 O A:GLY128 4.9 28.9 0.4

Chlorine binding site 2 out of 2 in the Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human GSTO1-1 Complexed with 2-Chloro-N-(4-Chloro-3- (Morpholinosulfonyl)Phenyl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:31.2 occ:0.34 CL7 A:XX01001 0.0 31.2 0.3 CA1 A:XX01001 0.8 49.9 0.7 C91 A:XX01001 1.4 51.0 0.7 C7 A:XX01001 1.9 28.2 0.3 OB A:XX01001 2.0 49.5 0.7 CA2 A:XX01001 2.6 50.9 0.7 N8 A:XX01001 2.7 49.4 0.7 C62 A:XX01001 2.8 28.8 0.3 C61 A:XX01001 2.9 27.7 0.3 O72 A:XX01001 3.2 28.5 0.3 C92 A:XX01001 3.2 51.1 0.7 CD1 A:LEU226 3.3 33.8 1.0 CH2 A:TRP222 3.4 35.6 0.7 S7 A:XX01001 3.4 28.4 0.3 C92 A:XX01001 3.5 30.3 0.3 N8 A:XX01001 3.5 29.7 0.3 CZ2 A:TRP222 3.6 34.8 0.7 CG1 A:VAL127 3.6 29.7 0.6 S7 A:XX01001 3.9 43.3 0.7 C52 A:XX01001 4.1 28.5 0.3 CD1 A:ILE131 4.1 44.1 1.0 O71 A:XX01001 4.2 42.0 0.7 O A:HOH1152 4.2 35.7 0.7 CG1 A:ILE131 4.2 39.2 1.0 C51 A:XX01001 4.2 26.6 0.3 CE2 A:PHE130 4.3 28.3 0.6 O72 A:XX01001 4.3 43.3 0.7 CD2 A:PHE130 4.5 27.8 0.6 CA2 A:XX01001 4.5 29.8 0.3 CZ3 A:TRP222 4.5 34.8 0.7 C4 A:XX01001 4.7 26.9 0.3 CG A:LEU226 4.7 31.3 1.0 O71 A:XX01001 4.8 24.9 0.3 CE2 A:TRP222 4.8 34.3 0.7 C91 A:XX01001 4.9 29.5 0.3 CD2 A:PHE130 5.0 28.5 0.4

Y.Xie, P.Tummala, A.J.Oakley, G.S.Deora, M.Rooke, M.E.Cuellar, J.M.Strasser, J.L.Dahlin, M.A.Walters, M.G.Casarotto, P.G.Board, J.B.Baell. Development of Benzenesulfonamide Derivatives As Potent Glutathione Transferase Omega-1 Inhibitors To Be Published.