Bromine in PDB 4k4r: Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite

All present enzymatic activity of Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite:
3.4.23.16;

The structure of Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite, PDB code: 4k4r 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)	31.08 / 1.80
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	98.488, 98.488, 96.571, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.5

The binding sites of Bromine atom in the Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite (pdb code 4k4r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite, PDB code: 4k4r:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite


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 1-Bromo-2-Napthoic Acid Bound in Exosite within 5.0Å range: probe atom residue distance (Å) B Occ A:Br102 b:9.0 occ:0.70 BR1 A:27B102 0.0 9.0 0.7 C2 A:27B102 1.7 29.5 0.7 C11 A:27B102 2.7 29.8 0.7 C3 A:27B102 2.7 31.3 0.7 C4 A:27B102 3.0 31.8 0.7 C12 A:27B102 3.1 35.9 0.7 O14 A:27B102 3.1 35.5 0.7 O A:HOH219 3.3 39.0 1.0 O A:LYS14 3.4 31.5 1.0 C A:LYS14 4.0 30.0 1.0 CB A:GLU65 4.0 43.9 1.0 N A:GLU65 4.0 37.5 1.0 O A:HOH233 4.0 38.9 1.0 C8 A:27B102 4.0 38.9 0.7 C10 A:27B102 4.1 29.7 0.7 OE1 A:GLU65 4.1 63.3 1.0 CG A:LYS14 4.1 42.9 1.0 O13 A:27B102 4.1 40.6 0.7 CB A:LYS14 4.1 37.0 1.0 O A:LEU63 4.2 34.5 1.0 CA A:ILE64 4.3 39.0 1.0 C A:ILE64 4.3 38.9 1.0 C5 A:27B102 4.4 33.2 0.7 C A:LEU63 4.5 27.6 1.0 CD A:LYS14 4.5 45.8 1.0 N A:ILE15 4.6 32.4 1.0 C9 A:27B102 4.6 35.5 0.7 N A:ILE64 4.6 30.0 1.0 CD A:GLU65 4.6 65.6 1.0 CA A:GLU65 4.7 39.1 1.0 CA A:LYS14 4.7 31.5 1.0 CA A:ILE15 4.7 33.0 1.0 CB A:LEU63 4.7 32.7 1.0 CG A:GLU65 4.9 59.8 1.0

Bromine binding site 2 out of 4 in the Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite


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 1-Bromo-2-Napthoic Acid Bound in Exosite within 5.0Å range: probe atom residue distance (Å) B Occ B:Br102 b:46.2 occ:0.50 BR1 B:27B102 0.0 46.2 0.5 C12 B:27B102 1.3 39.9 0.4 C2 B:27B102 1.6 50.5 0.5 C11 B:27B102 1.7 41.0 0.4 BR1 B:27B102 1.8 28.5 0.4 C2 B:27B102 1.8 41.8 0.4 O14 B:27B102 1.9 33.8 0.4 O13 B:27B102 2.0 40.5 0.4 C3 B:27B102 2.5 54.3 0.5 C11 B:27B102 2.6 53.4 0.5 C4 B:27B102 2.8 53.4 0.5 O B:HOH201 3.0 38.0 1.0 C10 B:27B102 3.0 43.2 0.4 O14 B:27B102 3.1 45.4 0.5 C3 B:27B102 3.2 43.3 0.4 C12 B:27B102 3.3 50.1 0.5 C8 B:27B102 3.8 52.3 0.5 CD B:LYS14 3.9 58.3 1.0 C10 B:27B102 3.9 50.5 0.5 C9 B:27B102 4.0 45.5 0.4 C8 B:27B102 4.1 44.2 0.4 C4 B:27B102 4.1 46.0 0.4 CG B:LEU19 4.2 38.9 1.0 CD2 B:LEU19 4.2 44.9 1.0 NZ B:LYS14 4.2 63.7 1.0 C5 B:27B102 4.2 49.7 0.5 C9 B:27B102 4.3 55.6 0.5 CD1 B:LEU19 4.4 36.8 1.0 O13 B:27B102 4.5 48.1 0.5 CE B:LYS14 4.6 61.1 1.0 CG B:LYS14 4.8 50.1 1.0 C7 B:27B102 4.9 48.6 0.5

Bromine binding site 3 out of 4 in the Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite


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 1-Bromo-2-Napthoic Acid Bound in Exosite within 5.0Å range: probe atom residue distance (Å) B Occ B:Br102 b:28.5 occ:0.40 BR1 B:27B102 0.0 28.5 0.4 C2 B:27B102 1.6 41.8 0.4 BR1 B:27B102 1.8 46.2 0.5 C4 B:27B102 2.0 53.4 0.5 C11 B:27B102 2.6 41.0 0.4 C3 B:27B102 2.6 43.3 0.4 C2 B:27B102 2.7 50.5 0.5 C3 B:27B102 2.7 54.3 0.5 O B:HOH201 2.9 38.0 1.0 C4 B:27B102 2.9 46.0 0.4 C12 B:27B102 3.0 39.9 0.4 O14 B:27B102 3.1 33.8 0.4 C5 B:27B102 3.2 49.7 0.5 O13 B:27B102 3.8 40.5 0.4 C10 B:27B102 3.9 43.2 0.4 C8 B:27B102 3.9 44.2 0.4 C8 B:27B102 4.1 52.3 0.5 C11 B:27B102 4.1 53.4 0.5 O B:GLY17 4.1 33.2 1.0 CG B:LEU19 4.3 38.9 1.0 C5 B:27B102 4.3 45.2 0.4 C6 B:27B102 4.4 48.6 0.5 C9 B:27B102 4.4 45.5 0.4 CD1 B:LEU19 4.7 36.8 1.0 CD2 B:LEU19 4.8 44.9 1.0 C7 B:27B102 4.8 48.6 0.5 C B:GLY17 4.8 38.1 1.0 CD B:LYS14 4.8 58.3 1.0 O14 B:27B102 4.9 45.4 0.5

Bromine binding site 4 out of 4 in the Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Tl-3 Inhibited TRP6ALA Hiv Protease with 1-Bromo-2-Napthoic Acid Bound in Exosite within 5.0Å range: probe atom residue distance (Å) B Occ B:Br104 b:59.7 occ:0.40 O B:PRO44 3.6 43.1 1.0 C B:PRO44 3.7 40.1 1.0 N B:LYS45 3.8 38.3 1.0 CA B:LYS45 3.8 37.6 1.0 C B:LYS45 3.9 39.1 1.0 CE B:MET46 3.9 71.8 1.0 O B:HOH215 4.1 51.6 1.0 N B:MET46 4.2 40.2 1.0 CB B:PRO44 4.3 44.4 1.0 O B:LYS45 4.3 36.1 1.0 CA B:PRO44 4.6 39.9 1.0 CB B:MET46 4.7 53.0 1.0 CG B:PRO44 4.7 41.6 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