Chlorine in PDB 4yqm: Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27

All present enzymatic activity of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27:
1.20.4.2; 1.8.5.1; 2.5.1.18;

The structure of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27, PDB code: 4yqm was solved by J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.70 / 2.38
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.838, 71.247, 61.852, 90.00, 104.08, 90.00
R / Rfree (%)	20.5 / 23.7

The binding sites of Chlorine atom in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27 (pdb code 4yqm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27, PDB code: 4yqm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27


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 Omega 1 Bound to Covalent Inhibitor C1-27 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:83.3 occ:1.00 CL2 A:4G9301 0.0 83.3 1.0 C10 A:4G9301 1.7 80.7 1.0 C9 A:4G9301 2.7 79.4 1.0 O1 A:4G9301 2.7 88.4 1.0 C3 A:4G9301 2.7 82.1 1.0 H12 A:4G9301 2.8 79.4 0.0 H4 A:4G9301 2.8 90.6 0.0 S A:4G9301 3.3 88.2 1.0 H6 A:4G9301 3.3 90.6 0.0 C2 A:4G9301 3.5 90.6 1.0 N1 A:4G9301 3.9 90.6 1.0 C8 A:4G9301 4.0 78.6 1.0 C4 A:4G9301 4.0 78.8 1.0 CD1 A:LEU226 4.0 56.9 1.0 CZ2 A:TRP222 4.2 48.5 1.0 CG1 A:ILE131 4.3 70.9 1.0 CH2 A:TRP222 4.3 47.1 1.0 H5 A:4G9301 4.4 90.6 0.0 C5 A:4G9301 4.5 75.9 1.0 CG2 A:ILE131 4.6 72.3 1.0 O2 A:4G9301 4.6 88.1 1.0 CG1 A:VAL127 4.6 54.5 1.0 CB A:ILE131 4.7 71.0 1.0 CE2 A:TYR229 4.7 57.8 1.0 H11 A:4G9301 4.8 78.5 0.0 H7 A:4G9301 4.9 78.8 0.0 CZ A:TYR229 4.9 63.5 1.0

Chlorine binding site 2 out of 3 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27


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 Omega 1 Bound to Covalent Inhibitor C1-27 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:66.0 occ:1.00 CL2 B:4G9301 0.0 66.0 1.0 C10 B:4G9301 1.7 61.8 1.0 C9 B:4G9301 2.7 58.7 1.0 C3 B:4G9301 2.7 62.6 1.0 H12 B:4G9301 2.8 58.6 0.0 O1 B:4G9301 2.8 70.9 1.0 H1 B:4G9301 3.1 71.0 0.0 S B:4G9301 3.4 71.0 1.0 C1 B:4G9301 3.8 71.0 1.0 H2 B:4G9301 3.9 71.0 0.0 CZ2 B:TRP222 3.9 58.6 1.0 C8 B:4G9301 4.0 57.7 1.0 C4 B:4G9301 4.0 58.6 1.0 CH2 B:TRP222 4.1 57.8 1.0 N1 B:4G9301 4.1 72.9 1.0 CG1 B:ILE131 4.1 68.4 1.0 CE2 B:TYR229 4.2 62.1 1.0 CG1 B:VAL127 4.3 54.0 1.0 CD1 B:LEU226 4.5 60.1 1.0 C5 B:4G9301 4.5 57.1 1.0 CG2 B:ILE131 4.6 72.2 1.0 O2 B:4G9301 4.6 71.6 1.0 CZ B:TYR229 4.6 70.1 1.0 OH B:TYR229 4.7 72.6 1.0 H3 B:4G9301 4.8 71.0 0.0 CB B:ILE131 4.8 70.7 1.0 CD2 B:TYR229 4.8 62.2 1.0 H11 B:4G9301 4.8 57.6 0.0 H7 B:4G9301 4.9 58.6 0.0

Chlorine binding site 3 out of 3 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor C1-27


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 Omega 1 Bound to Covalent Inhibitor C1-27 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:62.1 occ:1.00 CL2 C:4G9301 0.0 62.1 1.0 C10 C:4G9301 1.7 55.4 1.0 C9 C:4G9301 2.7 55.0 1.0 C3 C:4G9301 2.7 53.6 1.0 H12 C:4G9301 2.8 54.9 0.0 O1 C:4G9301 2.8 54.5 1.0 H6 C:4G9301 2.9 56.5 0.0 H4 C:4G9301 3.0 56.5 0.0 S C:4G9301 3.3 53.5 1.0 C2 C:4G9301 3.4 56.5 0.0 CD1 C:ILE131 3.6 75.3 1.0 N1 C:4G9301 3.9 56.5 1.0 CG1 C:VAL127 3.9 50.7 1.0 C8 C:4G9301 4.0 54.0 1.0 CZ2 C:TRP222 4.0 48.8 1.0 C4 C:4G9301 4.0 54.5 1.0 CH2 C:TRP222 4.3 48.4 1.0 H5 C:4G9301 4.3 56.5 0.0 C5 C:4G9301 4.5 54.1 1.0 CE2 C:TYR229 4.6 60.3 1.0 O2 C:4G9301 4.6 54.1 1.0 CD1 C:LEU226 4.8 59.7 1.0 H11 C:4G9301 4.8 54.0 0.0 H7 C:4G9301 4.9 54.2 1.0 CG1 C:ILE131 4.9 72.4 1.0

K.Ramkumar, S.Samanta, A.Kyani, S.Yang, S.Tamura, E.Ziemke, J.A.Stuckey, S.Li, K.Chinnaswamy, H.Otake, B.Debnath, V.Yarovenko, J.S.Sebolt-Leopold, M.Ljungman, N.Neamati. Mechanistic Evaluation and Transcriptional Signature of A Glutathione S-Transferase Omega 1 Inhibitor. Nat Commun V. 7 13084 2016.
ISSN: ESSN 2041-1723
PubMed: 27703239
DOI: 10.1038/NCOMMS13084