The binding sites of Bromine atom in the structure of Hiv-1 Protease Complex With U095438 [3-[1-(4-Bromophenyl) Isobutyl]-4-Hydroxycoumarin (pdb code 1upj). This binding sites where shown with 5.0 Angstroms radius around Bromine atom.
The 1upj structure was solved by K.D.WATENPAUGH, A.M.MULICHAK, M.N.JANAKIRAMAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
| Resolution (A) | 10.0-2.2 | | Space group | P6122 | | a (A) | 63.475 | | b (A) | 63.475 | | c (A) | 84.100 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 120.00 | | Rfactor (%) | 19.3 | | Rfree (%) | n/a |
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Bromine binding site 1 out of 1 in 1upj
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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 1upj. 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: Ala28, A: Asp29, A: Asp30, A: Val32, A: Ile47, A: Gly48, A: U01201, A: Hoh305, A: Hoh328, | conact list:
| Atom | Atom | Distance (A) | | Br | CB A:Ala28 | 4.80 | | Br | CA A:Ala28 | 4.98 | | Br | N A:Asp29 | 4.94 | | Br | O A:Asp30 | 4.27 | | Br | N A:Asp30 | 4.55 | | Br | CB A:Asp30 | 4.56 | | Br | C A:Asp30 | 4.73 | | Br | CA A:Asp30 | 4.80 | | Br | CG2 A:Val32 | 4.06 | | Br | CB A:Ile47 | 4.82 | | Br | CD1 A:Ile47 | 4.23 | | Br | CG2 A:Ile47 | 4.77 | | Br | O A:Gly48 | 4.51 | | Br | CB1 A:U01201 | 4.80 | | Br | CB5 A:U01201 | 2.97 | | Br | CB6 A:U01201 | 4.28 | | Br | CB2 A:U01201 | 4.26 | | Br | CB3 A:U01201 | 2.95 | | Br | BR A:U01201 | 0.00 | | Br | CB4 A:U01201 | 2.01 | | Br | O A:Hoh305 | 3.69 | | Br | O A:Hoh328 | 3.86 |
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