Bromine in PDB 3aaq: Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156

The structure of Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156, PDB code: 3aaq was solved by J.P.Vivian, T.Beddoe, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.44 / 2.00
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.479, 101.479, 74.867, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 22.4

The binding sites of Bromine atom in the Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156 (pdb code 3aaq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156, PDB code: 3aaq:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:22.3 occ:0.50 BRAG A:ARU1 0.0 22.3 0.5 CAL A:ARU1 1.9 24.9 1.0 PAM A:ARU1 2.9 26.3 1.0 OAN A:ARU1 3.0 33.2 1.0 PAK A:ARU1 3.1 26.7 1.0 BRAW A:ARU1 3.2 25.9 0.5 OAV A:ARU1 3.2 22.9 1.0 OAX A:ARU1 3.3 19.7 1.0 O A:HOH415 3.3 32.3 1.0 OAJ A:ARU1 3.5 29.2 1.0 OG A:SER52 3.6 29.3 1.0 O A:HOH32 3.7 33.8 1.0 CG2 A:THR53 3.8 26.9 1.0 O A:HOH569 3.8 48.4 1.0 OG1 A:THR53 4.0 24.6 1.0 CA A:GLY189 4.0 21.9 1.0 N A:GLY189 4.1 21.0 1.0 OAH A:ARU1 4.2 24.6 1.0 OAF A:ARU1 4.3 23.9 1.0 C3' A:ARU1 4.3 58.1 1.0 PAO A:ARU1 4.4 40.5 1.0 CB A:THR53 4.5 26.4 1.0 O3' A:ARU1 4.5 57.5 1.0 O5' A:ARU1 4.9 47.1 1.0 N A:THR53 4.9 26.2 1.0 C5' A:ARU1 4.9 51.5 1.0 OAI A:ARU1 5.0 39.5 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex with the Inhibitor Arl 67156 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:25.9 occ:0.50 BRAW A:ARU1 0.0 25.9 0.5 CAL A:ARU1 2.0 24.9 1.0 PAK A:ARU1 3.1 26.7 1.0 BRAG A:ARU1 3.2 22.3 0.5 PAM A:ARU1 3.2 26.3 1.0 OAJ A:ARU1 3.2 29.2 1.0 OAN A:ARU1 3.3 33.2 1.0 OAH A:ARU1 3.4 24.6 1.0 OAF A:ARU1 3.4 23.9 1.0 OAI A:ARU1 3.4 39.5 1.0 OG1 A:THR53 3.6 24.6 1.0 PAO A:ARU1 3.8 40.5 1.0 NH1 A:ARG56 3.9 32.1 1.0 NH2 A:ARG56 4.1 31.2 1.0 OAV A:ARU1 4.2 22.9 1.0 CZ A:ARG56 4.3 29.9 1.0 O A:HOH503 4.4 52.3 1.0 OAX A:ARU1 4.4 19.7 1.0 O5' A:ARU1 4.8 47.1 1.0 CB A:THR53 4.9 26.4 1.0 O A:HOH473 4.9 34.0 1.0

J.P.Vivian, P.Riedmaier, H.Ge, J.Le Nours, F.M.Sansom, M.C.J.Wilce, E.Byres, M.Dias, J.W.Schmidberger, P.J.Cowan, A.J.F.D'apice, E.L.Hartland, J.Rossjohn, T.Beddoe. Crystal Structure of A Legionella Pneumophila Ecto -Triphosphate Diphosphohydrolase, A Structural and Functional Homolog of the Eukaryotic Ntpdases Structure V. 18 228 2010.
ISSN: ISSN 0969-2126
PubMed: 20159467
DOI: 10.1016/J.STR.2009.11.014