Chlorine in PDB 1m66: Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine

All present enzymatic activity of Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine:
1.1.1.8;

The structure of Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine, PDB code: 1m66 was solved by J.Choe, S.Suresh, G.Wisedchaisri, K.J.Kennedy, M.H.Gelb, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.18 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	70.356, 70.356, 210.794, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 22.3

The structure of Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine (pdb code 1m66). 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 of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine, PDB code: 1m66:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:52.2 occ:0.70 CL A:BCP401 0.0 52.2 0.7 N9 A:BCP401 1.1 55.5 0.3 C6 A:BCP401 1.8 52.1 0.7 C4 A:BCP401 2.1 55.4 0.3 C8 A:BCP401 2.2 55.2 0.3 N1 A:BCP401 2.7 52.5 0.7 N3 A:BCP401 2.8 56.1 0.3 C5 A:BCP401 2.9 52.3 0.7 C5 A:BCP401 3.3 55.2 0.3 N7 A:BCP401 3.3 55.7 0.3 N7 A:BCP401 3.5 53.6 0.7 CD2 A:PHE97 3.8 31.9 1.0 C2 A:BCP401 4.0 54.4 0.7 CE2 A:PHE97 4.0 33.0 1.0 O A:HOH765 4.1 35.6 1.0 C2 A:BCP401 4.1 57.2 0.3 CE A:MET46 4.1 45.3 1.0 C4 A:BCP401 4.3 52.0 0.7 SD A:MET46 4.5 51.9 1.0 CG A:PHE97 4.5 27.5 1.0 C6 A:BCP401 4.6 54.9 0.3 N3 A:BCP401 4.7 52.9 0.7 CZ A:PHE97 4.8 34.7 1.0 N1 A:BCP401 4.8 55.9 0.3 C8 A:BCP401 4.8 52.7 0.7

Chlorine binding site 2 out of 2 in the Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Leishmania Mexicana Gpdh Complexed with Inhibitor 2-Bromo-6-Chloro-Purine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:53.3 occ:0.30 CL A:BCP401 0.0 53.3 0.3 N9 A:BCP401 1.1 52.2 0.7 C6 A:BCP401 1.8 54.9 0.3 C4 A:BCP401 2.1 52.0 0.7 C8 A:BCP401 2.2 52.7 0.7 N3 A:BCP401 2.7 52.9 0.7 N1 A:BCP401 2.7 55.9 0.3 C5 A:BCP401 2.9 55.2 0.3 C5 A:BCP401 3.3 52.3 0.7 N7 A:BCP401 3.3 53.6 0.7 N7 A:BCP401 3.5 55.7 0.3 O A:HOH831 3.7 27.3 1.0 CE1 A:PHE97 4.0 33.8 1.0 C2 A:BCP401 4.0 57.2 0.3 C2 A:BCP401 4.0 54.4 0.7 CD1 A:PHE97 4.0 30.9 1.0 O A:HOH586 4.1 36.3 1.0 O A:HOH829 4.2 33.2 1.0 C4 A:BCP401 4.2 55.4 0.3 CG A:PRO94 4.3 21.3 1.0 CD A:PRO94 4.4 20.7 1.0 O A:HOH830 4.5 37.8 1.0 C6 A:BCP401 4.6 52.1 0.7 O A:HOH833 4.6 78.4 1.0 N3 A:BCP401 4.6 56.1 0.3 SD A:MET46 4.6 51.9 1.0 N1 A:BCP401 4.8 52.5 0.7 C8 A:BCP401 4.8 55.2 0.3 CZ A:PHE97 4.9 34.7 1.0 CG A:PHE97 5.0 27.5 1.0

J.Choe, S.Suresh, G.Wisedchaisri, K.J.Kennedy, M.H.Gelb, W.G.J.Hol. Anomalous Differences of Light Elements in Determining Precise Binding Modes of Ligands to Glycerol-3-Phosphate Dehydrogenase Chem.Biol. V. 9 1189 2002.
ISSN: ISSN 1074-5521
PubMed: 12445769
DOI: 10.1016/S1074-5521(02)00243-0