Atomistry » Bromine » PDB 4i2a-4kk6 » 4k4r
Atomistry »
  Bromine »
    PDB 4i2a-4kk6 »
      4k4r »

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

Enzymatic activity of 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;

Protein crystallography data

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

Bromine Binding Sites:

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 4k4r

Go back to Bromine Binding Sites List in 4k4r
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 4k4r

Go back to Bromine Binding Sites List in 4k4r
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 4k4r

Go back to Bromine Binding Sites List in 4k4r
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 4k4r

Go back to Bromine Binding Sites List in 4k4r
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

Reference:

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
Page generated: Sat Dec 12 02:20:49 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy