Bromine in PDB 4k4q: Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site

All present enzymatic activity of Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site:
3.4.23.16;

The structure of Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site, PDB code: 4k4q was solved by T.Tiefenbrunn, C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.58 / 1.80
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.818, 97.818, 98.777, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23

The binding sites of Bromine atom in the Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site (pdb code 4k4q). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site, PDB code: 4k4q:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Br102 b:43.1 occ:0.75 BR B:06B102 0.0 43.1 0.8 C10 B:06B102 1.9 38.0 0.8 C12 B:06B102 2.8 38.3 0.8 C9 B:06B102 2.9 36.2 0.8 O13 B:06B102 3.0 38.7 0.8 C14 B:06B102 3.4 40.8 0.8 O B:VAL56 3.6 29.2 1.0 CG B:ARG57 3.9 33.0 1.0 C B:VAL56 3.9 28.5 1.0 CZ3 B:TRP42 4.1 39.5 1.0 C4 B:06B102 4.1 37.3 0.8 C8 B:06B102 4.2 35.9 0.8 N B:ARG57 4.3 28.8 1.0 CB B:PRO44 4.3 36.0 1.0 CA B:PRO44 4.3 35.4 1.0 N B:VAL56 4.4 28.0 1.0 CB B:LYS55 4.5 29.9 1.0 CH2 B:TRP42 4.6 40.7 1.0 CA B:ARG57 4.6 30.1 1.0 CA B:VAL56 4.6 27.6 1.0 C5 B:06B102 4.7 36.7 0.8 C B:LYS55 4.7 27.8 1.0 CD B:ARG57 4.8 35.3 1.0 CB B:ARG57 4.8 31.6 1.0 CE3 B:TRP42 4.9 38.9 1.0

Bromine binding site 2 out of 3 in the Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Br103 b:36.7 occ:0.35 BR B:06B103 0.0 36.7 0.3 BR B:06B104 1.5 36.7 0.3 O13 B:06B104 1.7 33.5 0.3 C10 B:06B104 1.8 35.0 0.3 C10 B:06B103 1.9 41.2 0.3 C12 B:06B104 1.9 35.0 0.3 C12 B:06B103 2.8 41.5 0.3 C9 B:06B103 2.8 41.9 0.3 O13 B:06B103 3.0 41.1 0.3 C14 B:06B104 3.0 33.4 0.3 C9 B:06B104 3.1 34.5 0.3 C4 B:06B104 3.3 35.9 0.3 C56 A:3TL108 3.4 35.4 1.0 C14 B:06B103 3.6 40.9 0.3 C70 A:3TL108 3.7 24.4 1.0 O A:GLY48 3.7 25.5 1.0 C57 A:3TL108 3.8 35.1 1.0 C68 A:3TL108 3.9 24.6 1.0 C A:GLY48 3.9 26.3 1.0 CA A:GLY48 3.9 25.5 1.0 O3 B:06B104 4.0 38.7 0.3 C4 B:06B103 4.1 43.0 0.3 C8 B:06B104 4.1 34.1 0.3 C8 B:06B103 4.1 42.9 0.3 C2 B:06B104 4.2 37.5 0.3 C5 B:06B104 4.2 34.5 0.3 CZ A:PHE53 4.3 39.6 1.0 N A:GLY48 4.6 24.0 1.0 C5 B:06B103 4.6 43.4 0.3 CG B:PRO81 4.6 24.1 1.0 N A:GLY49 4.7 28.4 1.0 N54 A:3TL108 4.7 26.6 1.0 CE2 A:PHE53 4.7 38.6 1.0 C55 A:3TL108 4.7 35.5 1.0 O58 A:3TL108 4.8 27.3 1.0 CE1 A:PHE53 4.9 40.3 1.0 C81 A:3TL108 5.0 28.9 1.0

Bromine binding site 3 out of 3 in the Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Tl-3 Inhibited TRP6ALA Hiv Protease with 3-Bromo-2,6-Dimethoxybenzoic Acid Bound in Flap Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Br104 b:36.7 occ:0.35 BR B:06B104 0.0 36.7 0.3 BR B:06B103 1.5 36.7 0.3 C10 B:06B104 1.9 35.0 0.3 C12 B:06B104 2.8 35.0 0.3 C9 B:06B104 2.9 34.5 0.3 O13 B:06B104 2.9 33.5 0.3 C10 B:06B103 3.0 41.2 0.3 O13 B:06B103 3.2 41.1 0.3 C12 B:06B103 3.5 41.5 0.3 C57 A:3TL108 3.6 35.1 1.0 CZ A:PHE53 3.7 39.6 1.0 CG B:PRO81 3.8 24.1 1.0 C56 A:3TL108 3.8 35.4 1.0 C14 B:06B103 4.0 40.9 0.3 CE1 A:PHE53 4.0 40.3 1.0 C14 B:06B104 4.0 33.4 0.3 C9 B:06B103 4.1 41.9 0.3 CA A:GLY48 4.1 25.5 1.0 C4 B:06B104 4.1 35.9 0.3 C A:GLY48 4.1 26.3 1.0 C8 B:06B104 4.2 34.1 0.3 O A:GLY48 4.4 25.5 1.0 CE2 A:PHE53 4.5 38.6 1.0 N A:GLY49 4.5 28.4 1.0 CB B:PRO81 4.5 24.7 1.0 C5 B:06B104 4.7 34.5 0.3 C4 B:06B103 4.8 43.0 0.3 O A:GLY49 4.9 31.9 1.0 CD B:PRO81 4.9 24.1 1.0 CD1 A:PHE53 4.9 39.5 1.0

T.Tiefenbrunn, S.Forli, M.Happer, A.Gonzalez, Y.Tsai, M.Soltis, J.H.Elder, A.J.Olson, C.D.Stout. Crystallographic Fragment-Based Drug Discovery: Use of A Brominated Fragment Library Targeting Hiv Protease. Chem.Biol.Drug Des. V. 83 141 2014.
ISSN: ISSN 1747-0277
PubMed: 23998903
DOI: 10.1111/CBDD.12227