Bromine in the structure of Endothiapepsin in Complex With An Azepin Derivative (pdb 3t6i)

The binding sites of Bromine atom in the structure of Endothiapepsin in Complex With An Azepin Derivative (pdb code 3t6i). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3t6i structure was solved by H.KOESTER, A.HEINE, G.KLEBE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.6-1.3 Space group P1211 a (A) 45.380 b (A) 73.440 c (A) 53.260 alpha (°) 90.00 beta (°) 109.96 gamma (°) 90.00 Rfactor (%) 12.9 Rfree (%) 14.9 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3t6i Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3t6i. 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: Tyr226, A: Ser296, A: Ser297, A: Ile300, A: Nc81001, A: Nc92001, A: Hoh480, conact list: Atom Atom Distance (A) Br CD1 A:Tyr226 3.57 Br CZ A:Tyr226 4.45 Br CE1 A:Tyr226 3.59 Br CG A:Tyr226 4.42 Br O A:Ser296 3.94 Br CA A:Ser297 4.89 Br CB A:Ile300 4.49 Br CB A:Ile300 4.71 Br CD1 A:Ile300 4.11 Br CD1 A:Ile300 3.04 Br CG2 A:Ile300 3.27 Br CG1 A:Ile300 4.53 Br CG1 A:Ile300 3.19 Br C18 A:Nc81001 2.93 Br BR1 A:Nc81001 0.00 Br C16 A:Nc81001 2.91 Br C13 A:Nc81001 4.73 Br C17 A:Nc81001 1.96 Br C19 A:Nc81001 4.24 Br C15 A:Nc81001 4.21 Br C28 A:Nc92001 4.96 Br O A:Hoh480 3.96 interactive model: Bromine binding site 2 out of 2 in 3t6i Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3t6i. 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: Phe194, A: Ile217, A: Ile302, A: Ile304, A: Nc81001, A: Z822002, conact list: Atom Atom Distance (A) Br CE2 A:Phe194 4.56 Br CZ A:Phe194 4.55 Br CD1 A:Ile217 3.81 Br CG1 A:Ile217 5.00 Br CG2 A:Ile302 4.21 Br CD1 A:Ile304 4.14 Br CG1 A:Ile304 4.68 Br N2 A:Nc81001 4.11 Br O1 A:Nc81001 4.95 Br C5 A:Nc81001 3.99 Br C4 A:Nc81001 4.80 Br C9 A:Nc81001 3.88 Br C7 A:Nc81001 4.32 Br C3 A:Nc81001 4.25 Br C30 A:Nc81001 4.38 Br C6 A:Z822002 4.14 Br C5 A:Z822002 2.84 Br BR4 A:Z822002 0.00 Br C4 A:Z822002 1.88 Br C1 A:Z822002 4.68 Br C3 A:Z822002 2.84 Br C2 A:Z822002 4.15 interactive model: