Bromine in the structure of Crystal Structure of Src Kinase Domain With Covalent Inhibitor RL3 (pdb 2qlq)

The binding sites of Bromine atom in the structure of Crystal Structure of Src Kinase Domain With Covalent Inhibitor RL3 (pdb code 2qlq). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2qlq structure was solved by A.MICHALCZYK, H.B.RODE, C.GRUETTER, D.RAUH, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 72.9-2.3 Space group P1 a (A) 41.940 b (A) 63.530 c (A) 74.500 alpha (°) 78.28 beta (°) 90.37 gamma (°) 89.45 Rfactor (%) 21.2 Rfree (%) 26.7 Bromine Binding Sites: Bromine binding site 1 out of 3 in 2qlq Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2qlq. 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: Lys295, A: Met314, A: Val323, A: Ala403, A: Asp404, A: Sr21345, A: Hoh96, conact list: Atom Atom Distance (A) Br CD A:Lys295 4.88 Br CE A:Met314 4.37 Br CG A:Met314 4.79 Br SD A:Met314 3.49 Br CG1 A:Val323 4.42 Br C A:Ala403 4.69 Br CB A:Ala403 4.86 Br CA A:Ala403 4.93 Br N A:Asp404 3.57 Br CB A:Asp404 4.69 Br OD2 A:Asp404 3.52 Br CG A:Asp404 4.23 Br CA A:Asp404 3.90 Br BRR1 A:Sr21345 0.00 Br BRR1 A:Sr21345 4.84 Br C5 A:Sr21345 4.27 Br C5 A:Sr21345 4.47 Br C4 A:Sr21345 2.95 Br C4 A:Sr21345 4.55 Br C20 A:Sr21345 4.71 Br C20 A:Sr21345 3.38 Br C3 A:Sr21345 1.93 Br C3 A:Sr21345 3.63 Br C22 A:Sr21345 2.88 Br C22 A:Sr21345 2.25 Br C21 A:Sr21345 4.20 Br C21 A:Sr21345 2.03 Br O A:Hoh96 3.22 interactive model: Bromine binding site 2 out of 3 in 2qlq Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2qlq. 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: Ala293, A: Ile294, A: Lys295, A: Ile336, A: Val337, A: Thr338, A: Sr21345, conact list: Atom Atom Distance (A) Br O A:Ala293 4.24 Br C A:Ala293 4.46 Br CB A:Ala293 4.94 Br O A:Ile294 4.85 Br N A:Ile294 4.47 Br C A:Ile294 3.97 Br CA A:Ile294 4.31 Br N A:Lys295 3.15 Br CB A:Lys295 3.06 Br CD A:Lys295 4.44 Br C A:Lys295 4.93 Br CG A:Lys295 4.31 Br CA A:Lys295 3.67 Br O A:Ile336 3.06 Br CB A:Ile336 4.16 Br CG2 A:Ile336 4.09 Br C A:Ile336 3.88 Br CA A:Ile336 4.62 Br N A:Val337 4.66 Br C A:Val337 4.87 Br CA A:Val337 4.86 Br N A:Thr338 4.64 Br CB A:Thr338 4.45 Br CG2 A:Thr338 3.74 Br OG1 A:Thr338 4.02 Br N3 A:Sr21345 4.94 Br BRR1 A:Sr21345 4.84 Br BRR1 A:Sr21345 0.00 Br N1 A:Sr21345 4.54 Br N1 A:Sr21345 4.93 Br C5 A:Sr21345 3.36 Br C5 A:Sr21345 3.94 Br C4 A:Sr21345 3.74 Br C4 A:Sr21345 2.67 Br C20 A:Sr21345 2.14 Br C20 A:Sr21345 4.45 Br C3 A:Sr21345 3.25 Br C3 A:Sr21345 1.82 Br C22 A:Sr21345 1.97 Br C22 A:Sr21345 2.80 Br C21 A:Sr21345 0.96 Br C21 A:Sr21345 4.04 interactive model: Bromine binding site 3 out of 3 in 2qlq Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2qlq. 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: B: Ala293, B: Ile294, B: Lys295, B: Ile336, B: Val337, B: Thr338, B: Sr21345, conact list: Atom Atom Distance (A) Br O B:Ala293 3.77 Br C B:Ala293 4.04 Br CB B:Ala293 4.44 Br CA B:Ala293 4.92 Br O B:Ile294 4.91 Br N B:Ile294 4.17 Br C B:Ile294 4.06 Br CA B:Ile294 4.21 Br N B:Lys295 3.49 Br CB B:Lys295 3.61 Br CG B:Lys295 4.88 Br CA B:Lys295 4.15 Br O B:Ile336 3.32 Br CB B:Ile336 4.15 Br CG2 B:Ile336 4.23 Br C B:Ile336 3.91 Br CA B:Ile336 4.72 Br N B:Val337 4.41 Br C B:Val337 4.65 Br CA B:Val337 4.57 Br N B:Thr338 4.27 Br CB B:Thr338 4.36 Br CG2 B:Thr338 4.02 Br OG1 B:Thr338 3.55 Br CA B:Thr338 4.96 Br BRR1 B:Sr21345 0.00 Br C5 B:Sr21345 4.22 Br C4 B:Sr21345 2.89 Br C20 B:Sr21345 4.73 Br C3 B:Sr21345 1.92 Br C22 B:Sr21345 2.91 Br C21 B:Sr21345 4.22 interactive model: