Chlorine in PDB 3csj: Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil

All present enzymatic activity of Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil:
2.5.1.18;

The structure of Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil, PDB code: 3csj was solved by L.J.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.92 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.840, 89.930, 69.070, 90.00, 97.70, 90.00
R / Rfree (%)	17.6 / 23.3

The binding sites of Chlorine atom in the Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil (pdb code 3csj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil, PDB code: 3csj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl210 b:35.6 occ:0.70 O A:HOH228 2.6 17.9 1.0 O A:HOH354 2.7 33.5 1.0 O A:HOH243 3.0 23.7 1.0 O A:HOH330 3.3 30.7 1.0 N A:ARG13 3.3 9.7 1.0 CA A:GLY12 3.4 11.2 1.0 CG A:ARG13 3.5 11.7 1.0 C A:GLY12 3.6 10.2 1.0 OH A:TYR7 3.7 13.7 1.0 CB A:ARG13 4.1 10.3 1.0 O A:HOH218 4.1 10.3 1.0 CA A:ARG13 4.2 10.4 1.0 CD1 A:ILE104 4.2 16.9 1.0 CG1 A:ILE104 4.4 16.3 1.0 CD A:ARG13 4.4 12.3 1.0 O A:GLY12 4.6 10.5 1.0 NE A:ARG13 4.7 13.5 1.0 OH A:TYR108 4.8 18.7 1.0 N A:GLY12 4.8 11.7 1.0 ND2 A:ASN204 4.9 10.1 1.0

Chlorine binding site 2 out of 3 in the Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl211 b:41.3 occ:0.50 CL14 B:CBL211 0.0 41.3 0.5 C13 B:CBL211 1.8 39.8 0.5 C12 B:CBL211 2.7 38.4 0.5 N11 B:CBL211 3.0 36.8 0.5 C1 B:CBL211 3.3 34.3 0.5 C6 B:CBL211 3.5 33.5 0.5 O B:GLY205 3.5 24.4 1.0 C B:GLY205 3.7 22.6 1.0 C15 B:CBL211 3.9 37.4 0.5 CE1 B:TYR108 4.0 21.8 1.0 CA B:GLY205 4.1 21.5 1.0 N B:ASN206 4.2 22.7 1.0 C2 B:CBL211 4.2 32.5 0.5 CB B:ASN206 4.4 22.9 1.0 C5 B:CBL211 4.4 31.3 0.5 CA B:ASN206 4.5 22.8 1.0 CD1 B:TYR108 4.5 23.1 1.0

Chlorine binding site 3 out of 3 in the Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Glutathione S-Transferase P1-1 in Complex with Chlorambucil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl211 b:41.3 occ:0.50 CL17 B:CBL211 0.0 41.3 0.5 C16 B:CBL211 1.8 38.3 0.5 C15 B:CBL211 2.6 37.4 0.5 CD B:PRO9 3.5 21.4 1.0 CG B:PRO9 3.8 22.2 1.0 N11 B:CBL211 4.0 36.8 0.5 CB B:PHE8 4.2 21.2 1.0 CG1 B:VAL10 4.2 19.5 1.0 N B:PRO9 4.4 21.1 1.0 C2 B:CBL211 4.7 32.5 0.5 C1 B:CBL211 4.8 34.3 0.5 O B:PRO9 4.8 19.9 1.0 C12 B:CBL211 4.8 38.4 0.5 N B:VAL35 4.8 33.5 1.0 CB B:VAL35 4.9 35.3 1.0 CG B:PHE8 4.9 22.8 1.0 C B:PRO9 5.0 20.1 1.0 CA B:PHE8 5.0 20.9 1.0

L.J.Parker, S.Ciccone, L.C.Italiano, A.Primavera, A.J.Oakley, C.J.Morton, N.C.Hancock, M.L.Bello, M.W.Parker. The Anti-Cancer Drug Chlorambucil As A Substrate For the Human Polymorphic Enzyme Glutathione Transferase P1-1: Kinetic Properties and Crystallographic Characterisation of Allelic Variants. J.Mol.Biol. V. 380 131 2008.
ISSN: ISSN 0022-2836
PubMed: 18511072
DOI: 10.1016/J.JMB.2008.04.066