Bromine in PDB 1upj: Hiv-1 Protease Complex with U095438 [3-[1-(4-Bromophenyl) Isobutyl]-4- Hydroxycoumarin

The structure of Hiv-1 Protease Complex with U095438 [3-[1-(4-Bromophenyl) Isobutyl]-4- Hydroxycoumarin, PDB code: 1upj was solved by K.D.Watenpaugh, A.M.Mulichak, M.N.Janakiraman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.22
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	63.475, 63.475, 84.100, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / n/a

The binding sites of Bromine atom in the Hiv-1 Protease Complex with U095438 [3-[1-(4-Bromophenyl) Isobutyl]-4- Hydroxycoumarin (pdb code 1upj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Hiv-1 Protease Complex with U095438 [3-[1-(4-Bromophenyl) Isobutyl]-4- Hydroxycoumarin, PDB code: 1upj:

Bromine binding site 1 out of 1 in the Hiv-1 Protease Complex with U095438 [3-[1-(4-Bromophenyl) Isobutyl]-4- Hydroxycoumarin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Hiv-1 Protease Complex with U095438 [3-[1-(4-Bromophenyl) Isobutyl]-4- Hydroxycoumarin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:39.0 occ:0.50 BR A:U01201 0.0 39.0 0.5 CB4 A:U01201 2.0 23.5 0.5 CB3 A:U01201 3.0 22.2 0.5 CB5 A:U01201 3.0 37.9 0.5 O A:HOH305 3.7 27.0 1.0 O A:HOH328 3.9 56.3 1.0 CG2 A:VAL32 4.1 44.9 1.0 CD1 A:ILE47 4.2 78.7 1.0 CB2 A:U01201 4.3 37.4 0.5 O A:ASP30 4.3 14.7 1.0 CB6 A:U01201 4.3 62.3 0.5 O A:GLY48 4.5 51.5 1.0 N A:ASP30 4.5 18.0 1.0 CB A:ASP30 4.6 37.2 1.0 C A:ASP30 4.7 14.8 1.0 CG2 A:ILE47 4.8 60.6 1.0 CB1 A:U01201 4.8 68.8 0.5 CB A:ALA28 4.8 25.1 1.0 CA A:ASP30 4.8 22.0 1.0 CB A:ILE47 4.8 50.3 1.0 N A:ASP29 4.9 24.2 1.0 CA A:ALA28 5.0 23.3 1.0

S.Thaisrivongs, K.D.Watenpaugh, W.J.Howe, P.K.Tomich, L.A.Dolak, K.T.Chong, C.C.Tomich, A.G.Tomasselli, S.R.Turner, J.W.Strohbach, A.M.Mulichak, M.N.Janakiraman, J.B.Moon, J.C.Lynn, M.M.Horng, R.R.Hinshaw, K.A.Curry, D.J.Rothroc. Structure-Based Design of Novel Hiv Protease Inhibitors: Carboxamide-Containing 4-Hydroxycoumarins and 4-Hydroxy-2-Pyrones As Potent Nonpeptidic Inhibitors. J.Med.Chem. V. 38 3624 1995.
ISSN: ISSN 0022-2623
PubMed: 7658450
DOI: 10.1021/JM00018A023