The binding sites of Bromine atom in the structure of P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold (pdb code 2cej). This binding sites where shown with 5.0 Angstroms radius around Bromine atom.
The 2cej structure was solved by N.GINMAN, J.K.EKEGREN, A.JOHANSSON, H.WALLBERG, M.LARHED, B.SAMUELSSON, A.HALLBERG, T.UNGE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
| Resolution (A) | 25.0-2.5 | | Space group | P21212 | | a (A) | 57.880 | | b (A) | 85.710 | | c (A) | 46.820 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 90.00 | | Rfactor (%) | 23.58 | | Rfree (%) | 27.68 |
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Bromine binding site 1 out of 1 in 2cej
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2cej. 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: Arg108, B: Leu123, B: Val182, B: 1ah1200, A: Hoh2010, B: Hoh2004, B: Hoh2006, | conact list:
| Atom | Atom | Distance (A) | | Br | CD B:Arg108 | 3.78 | | Br | CZ B:Arg108 | 3.45 | | Br | CG B:Arg108 | 4.93 | | Br | NE B:Arg108 | 3.68 | | Br | NH2 B:Arg108 | 4.16 | | Br | NH1 B:Arg108 | 3.22 | | Br | CD1 B:Leu123 | 4.11 | | Br | CB B:Val182 | 4.58 | | Br | CG2 B:Val182 | 3.96 | | Br | CG1 B:Val182 | 3.92 | | Br | C38 B:1ah1200 | 4.19 | | Br | C36 B:1ah1200 | 1.88 | | Br | C35 B:1ah1200 | 2.87 | | Br | C34 B:1ah1200 | 4.20 | | Br | C7 B:1ah1200 | 4.48 | | Br | C33 B:1ah1200 | 4.71 | | Br | BR B:1ah1200 | 0.00 | | Br | C37 B:1ah1200 | 2.87 | | Br | O A:Hoh2010 | 3.57 | | Br | O B:Hoh2004 | 4.31 | | Br | O B:Hoh2006 | 4.98 |
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