Bromine in the structure of Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex With the Inhibitor Arl 67156 (pdb 3aaq)

The binding sites of Bromine atom in the structure of Crystal Structure of LP1NTPDASE From Legionella Pneumophila in Complex With the Inhibitor Arl 67156 (pdb code 3aaq). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3aaq structure was solved by J.P.VIVIAN, T.BEDDOE, J.ROSSJOHN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 34.4-2.0 Space group P321 a (A) 101.479 b (A) 101.479 c (A) 74.867 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 18.5 Rfree (%) 22.4 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3aaq Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3aaq. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ser52, A: Thr53, A: Gly189, A: Aru1, A: Hoh32, A: Hoh415, A: Hoh569, conact list: Atom Atom Distance (A) Br OG A:Ser52 3.65 Br N A:Thr53 4.89 Br CB A:Thr53 4.51 Br CG2 A:Thr53 3.76 Br OG1 A:Thr53 3.97 Br N A:Gly189 4.07 Br CA A:Gly189 3.98 Br OAJ A:Aru1 3.49 Br CAL A:Aru1 1.89 Br PAO A:Aru1 4.42 Br PAK A:Aru1 3.12 Br OAX A:Aru1 3.27 Br BRAG A:Aru1 0.00 Br OAI A:Aru1 4.97 Br OAF A:Aru1 4.26 Br OAV A:Aru1 3.24 Br O3' A:Aru1 4.53 Br O5' A:Aru1 4.87 Br OAH A:Aru1 4.17 Br OAN A:Aru1 3.02 Br C3' A:Aru1 4.29 Br PAM A:Aru1 2.94 Br BRAW A:Aru1 3.16 Br C5' A:Aru1 4.91 Br O A:Hoh32 3.68 Br O A:Hoh415 3.33 Br O A:Hoh569 3.81 interactive model: Bromine binding site 2 out of 2 in 3aaq Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3aaq. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Thr53, A: Arg56, A: Aru1, A: Hoh473, A: Hoh503, conact list: Atom Atom Distance (A) Br CB A:Thr53 4.89 Br OG1 A:Thr53 3.59 Br CZ A:Arg56 4.32 Br NH2 A:Arg56 4.07 Br NH1 A:Arg56 3.89 Br OAJ A:Aru1 3.21 Br CAL A:Aru1 1.95 Br PAO A:Aru1 3.81 Br PAK A:Aru1 3.07 Br OAX A:Aru1 4.39 Br BRAG A:Aru1 3.16 Br OAI A:Aru1 3.39 Br OAF A:Aru1 3.37 Br OAV A:Aru1 4.25 Br O5' A:Aru1 4.80 Br OAH A:Aru1 3.36 Br OAN A:Aru1 3.32 Br PAM A:Aru1 3.16 Br BRAW A:Aru1 0.00 Br O A:Hoh473 4.92 Br O A:Hoh503 4.37 interactive model: