Bromine in the structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed With A Selective Inhibitor, Sc-558 (pdb 1cx2)

The binding sites of Bromine atom in the structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed With A Selective Inhibitor, Sc-558 (pdb code 1cx2). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1cx2 structure was solved by R.KURUMBAIL, W.STALLINGS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-3.0 Space group P21212 a (A) 180.340 b (A) 133.920 c (A) 121.140 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.6 Rfree (%) 21.8 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1cx2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1cx2. 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: Phe381, A: Leu384, A: Tyr385, A: Trp387, A: Gly526, A: Ala527, A: Ser530, A: S58701, conact list: Atom Atom Distance (A) Br CZ A:Phe381 4.61 Br CE1 A:Phe381 4.20 Br CD1 A:Leu384 4.10 Br CD2 A:Tyr385 3.71 Br CG A:Tyr385 4.78 Br OH A:Tyr385 4.06 Br CE2 A:Tyr385 3.10 Br HH A:Tyr385 3.67 Br CZ A:Tyr385 3.82 Br CE1 A:Tyr385 4.86 Br CZ2 A:Trp387 3.60 Br CE2 A:Trp387 4.78 Br CH2 A:Trp387 3.88 Br O A:Gly526 4.26 Br C A:Gly526 4.24 Br CA A:Gly526 4.03 Br N A:Ala527 4.94 Br CB A:Ser530 4.83 Br C12 A:S58701 4.12 Br C11 A:S58701 4.65 Br BR1 A:S58701 0.00 Br C14 A:S58701 1.85 Br C16 A:S58701 4.14 Br C13 A:S58701 2.81 Br C15 A:S58701 2.82 interactive model: Bromine binding site 2 out of 4 in 1cx2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1cx2. 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: Phe381, B: Leu384, B: Tyr385, B: Trp387, B: Gly526, B: Ala527, B: Ser530, B: S58701, conact list: Atom Atom Distance (A) Br CZ B:Phe381 4.61 Br CE1 B:Phe381 4.31 Br CD1 B:Leu384 4.46 Br CD2 B:Tyr385 3.83 Br CG B:Tyr385 4.91 Br OH B:Tyr385 3.75 Br CE2 B:Tyr385 3.12 Br HH B:Tyr385 4.50 Br CZ B:Tyr385 3.72 Br CE1 B:Tyr385 4.81 Br CZ2 B:Trp387 3.66 Br CE2 B:Trp387 4.90 Br CH2 B:Trp387 3.85 Br O B:Gly526 4.12 Br C B:Gly526 4.21 Br CA B:Gly526 4.13 Br N B:Ala527 4.90 Br HG B:Ser530 4.19 Br CB B:Ser530 4.64 Br OG B:Ser530 4.80 Br C12 B:S58701 4.07 Br C11 B:S58701 4.61 Br BR1 B:S58701 0.00 Br C14 B:S58701 1.80 Br C16 B:S58701 4.09 Br C13 B:S58701 2.77 Br C15 B:S58701 2.78 interactive model: Bromine binding site 3 out of 4 in 1cx2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1cx2. 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: C: Phe381, C: Leu384, C: Tyr385, C: Trp387, C: Gly526, C: Ser530, C: S58701, conact list: Atom Atom Distance (A) Br CZ C:Phe381 4.56 Br CE1 C:Phe381 4.16 Br CD1 C:Leu384 4.04 Br CD2 C:Tyr385 3.59 Br CG C:Tyr385 4.65 Br OH C:Tyr385 4.06 Br CE2 C:Tyr385 3.03 Br HH C:Tyr385 3.76 Br CZ C:Tyr385 3.76 Br CE1 C:Tyr385 4.75 Br CZ2 C:Trp387 3.55 Br CE2 C:Trp387 4.70 Br CH2 C:Trp387 3.87 Br O C:Gly526 4.26 Br C C:Gly526 4.27 Br CA C:Gly526 4.02 Br CB C:Ser530 4.90 Br C12 C:S58701 4.16 Br C11 C:S58701 4.69 Br BR1 C:S58701 0.00 Br C14 C:S58701 1.87 Br C16 C:S58701 4.17 Br C13 C:S58701 2.85 Br C15 C:S58701 2.86 interactive model: Bromine binding site 4 out of 4 in 1cx2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1cx2. 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: D: Phe381, D: Leu384, D: Tyr385, D: Trp387, D: Gly526, D: Ala527, D: Ser530, D: S58701, conact list: Atom Atom Distance (A) Br CZ D:Phe381 4.46 Br CE1 D:Phe381 4.12 Br CD1 D:Leu384 4.18 Br CD2 D:Tyr385 3.59 Br CG D:Tyr385 4.70 Br OH D:Tyr385 3.79 Br CE2 D:Tyr385 2.94 Br HH D:Tyr385 4.59 Br CZ D:Tyr385 3.65 Br CE1 D:Tyr385 4.74 Br CZ2 D:Trp387 3.64 Br CE2 D:Trp387 4.84 Br CH2 D:Trp387 3.87 Br O D:Gly526 4.20 Br C D:Gly526 4.25 Br CA D:Gly526 4.08 Br N D:Ala527 4.98 Br CB D:Ser530 4.71 Br OG D:Ser530 4.94 Br C12 D:S58701 4.19 Br C11 D:S58701 4.71 Br BR1 D:S58701 0.00 Br C14 D:S58701 1.87 Br C16 D:S58701 4.18 Br C13 D:S58701 2.86 Br C15 D:S58701 2.85 interactive model: