Chlorine in PDB 4hj2: Crystal Structure Analysis of GSTA1-1 in Complex with Chlorambucil

All present enzymatic activity of Crystal Structure Analysis of GSTA1-1 in Complex with Chlorambucil:
2.5.1.18;

The structure of Crystal Structure Analysis of GSTA1-1 in Complex with Chlorambucil, PDB code: 4hj2 was solved by M.Karpusas, L.Chiniadis, N.E.Labrou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.49 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.000, 93.530, 51.180, 90.00, 93.91, 90.00
R / Rfree (%)	21.5 / 25.8

The binding sites of Chlorine atom in the Crystal Structure Analysis of GSTA1-1 in Complex with Chlorambucil (pdb code 4hj2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure Analysis of GSTA1-1 in Complex with Chlorambucil, PDB code: 4hj2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure Analysis of GSTA1-1 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 Crystal Structure Analysis of GSTA1-1 in Complex with Chlorambucil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:56.6 occ:1.00 CL10 A:LZ6301 0.0 56.6 1.0 C9 A:LZ6301 1.5 57.0 1.0 C8 A:LZ6301 2.5 55.6 1.0 O A:HOH494 2.8 31.3 1.0 C11 A:LZ6301 3.0 50.0 1.0 N7 A:LZ6301 3.0 55.3 1.0 CB A:PHE220 3.6 47.5 1.0 CG A:PHE220 3.7 45.8 1.0 CD2 A:PHE220 3.9 44.2 1.0 C20 A:LZ6301 4.0 34.3 1.0 C1 A:LZ6301 4.2 57.1 1.0 C12 A:LZ6301 4.2 44.9 1.0 C21 A:LZ6301 4.3 31.2 1.0 N23 A:LZ6301 4.3 30.2 1.0 S13 A:LZ6301 4.4 37.4 1.0 CD1 A:PHE220 4.5 44.8 1.0 C22 A:LZ6301 4.7 29.8 1.0 CE2 A:PHE220 4.8 44.8 1.0 OXT A:PHE220 4.9 50.5 1.0 C2 A:LZ6301 4.9 58.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure Analysis of GSTA1-1 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 Crystal Structure Analysis of GSTA1-1 in Complex with Chlorambucil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:60.5 occ:1.00 CL10 B:LZ6301 0.0 60.5 1.0 C9 B:LZ6301 1.5 61.0 1.0 C8 B:LZ6301 2.5 59.2 1.0 O B:HOH477 2.6 28.5 1.0 C11 B:LZ6301 2.9 50.9 1.0 N7 B:LZ6301 3.0 58.2 1.0 C20 B:LZ6301 3.6 30.7 1.0 CD2 B:PHE220 3.8 57.7 1.0 CG B:PHE220 3.8 58.2 1.0 O B:HOH470 3.9 52.0 1.0 C21 B:LZ6301 4.0 28.9 1.0 C12 B:LZ6301 4.0 44.1 1.0 S13 B:LZ6301 4.1 32.7 1.0 CB B:PHE220 4.2 58.9 1.0 C1 B:LZ6301 4.2 60.4 1.0 CE2 B:PHE220 4.2 57.2 1.0 CD1 B:PHE220 4.3 57.7 1.0 N23 B:LZ6301 4.3 32.0 1.0 C22 B:LZ6301 4.5 28.8 1.0 CZ B:PHE220 4.7 56.6 1.0 O B:HOH524 4.7 42.0 1.0 CE1 B:PHE220 4.8 56.9 1.0 C2 B:LZ6301 5.0 62.3 1.0

M.Karpusas, I.Axarli, L.Chiniadis, A.Papakyriakou, K.Bethanis, K.Scopelitou, Y.D.Clonis, N.E.Labrou. The Interaction of the Chemotherapeutic Drug Chlorambucil with Human Glutathione Transferase A1-1: Kinetic and Structural Analysis. Plos One V. 8 56337 2013.
ISSN: ESSN 1932-6203
PubMed: 23460799
DOI: 10.1371/JOURNAL.PONE.0056337