Bromine in the structure of Complex Of Aldose Reductase With Nadp+ And Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration Of Fidarestat in Soaking Solution Exceeds Concentration of IDD594. (pdb 2pev)

The binding sites of Bromine atom in the structure of Complex Of Aldose Reductase With Nadp+ And Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration Of Fidarestat in Soaking Solution Exceeds Concentration of IDD594. (pdb code 2pev). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2pev structure was solved by T.PETROVA, I.HAZEMANN, A.COUSIDO, A.MITSCHLER, S.GINELL, A.JOACHIMIAK, A.PODJARNY, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-0.9 Space group P1211 a (A) 49.247 b (A) 66.667 c (A) 47.226 alpha (°) 90.00 beta (°) 92.27 gamma (°) 90.00 Rfactor (%) 8.8 Rfree (%) 10.1 Bromine Binding Sites: Bromine binding site 1 out of 1 in 2pev Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2pev. 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: Cys80, A: Trp111, A: Thr113, A: Phe115, A: Leu300, A: Cys303, A: Tyr309, A: Ldt320, conact list: Atom Atom Distance (A) Br SG A:Cys80 4.68 Br CB A:Trp111 4.00 Br CD1 A:Trp111 4.62 Br CD2 A:Trp111 3.82 Br CE3 A:Trp111 3.81 Br CG A:Trp111 3.89 Br CZ3 A:Trp111 4.56 Br CE2 A:Trp111 4.56 Br NE1 A:Trp111 4.97 Br CB A:Thr113 3.93 Br CG2 A:Thr113 3.97 Br OG1 A:Thr113 2.82 Br CZ A:Phe115 3.91 Br CE1 A:Phe115 4.20 Br CB A:Leu300 3.63 Br CD1 A:Leu300 3.23 Br CD2 A:Leu300 1.10 Br CG A:Leu300 2.52 Br CA A:Leu300 5.00 Br CB A:Cys303 3.95 Br CB A:Cys303 3.82 Br SG A:Cys303 4.08 Br SG A:Cys303 3.81 Br CD1 A:Tyr309 4.43 Br CE1 A:Tyr309 4.65 Br C29 A:Ldt320 2.82 Br BR8 A:Ldt320 0.00 Br C24 A:Ldt320 4.68 Br C28 A:Ldt320 2.83 Br C25 A:Ldt320 1.87 Br C27 A:Ldt320 4.11 Br C26 A:Ldt320 4.13 interactive model: