Bromine in PDB 3k1w: New Classes of Potent and Bioavailable Human Renin Inhibitors

All present enzymatic activity of New Classes of Potent and Bioavailable Human Renin Inhibitors:
3.4.23.15;

The structure of New Classes of Potent and Bioavailable Human Renin Inhibitors, PDB code: 3k1w was solved by L.Prade, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.80 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.028, 88.697, 118.307, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 23.3

The structure of New Classes of Potent and Bioavailable Human Renin Inhibitors also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Bromine atom in the New Classes of Potent and Bioavailable Human Renin Inhibitors (pdb code 3k1w). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the New Classes of Potent and Bioavailable Human Renin Inhibitors, PDB code: 3k1w:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the New Classes of Potent and Bioavailable Human Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of New Classes of Potent and Bioavailable Human Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Br342 b:24.4 occ:1.00 BR1 A:BFX342 0.0 24.4 1.0 C2 A:BFX342 1.9 19.7 1.0 C3 A:BFX342 2.8 23.5 1.0 C4 A:BFX342 2.9 22.3 1.0 O5 A:BFX342 2.9 23.1 1.0 O A:ASP125 3.6 18.3 1.0 N A:PRO47 3.7 16.3 1.0 C A:VAL46 3.7 15.0 1.0 CG2 A:VAL111 3.7 16.4 1.0 CD A:PRO47 3.8 16.2 1.0 CA A:VAL46 3.8 16.4 1.0 CG A:PRO47 4.0 18.8 1.0 CE A:MET114 4.0 28.4 1.0 O A:TRP45 4.0 15.7 1.0 N A:VAL46 4.0 15.5 1.0 C A:TRP45 4.0 16.9 1.0 C6 A:BFX342 4.1 22.6 1.0 CB A:TRP45 4.1 18.9 1.0 CA A:GLY126 4.2 14.7 1.0 C7 A:BFX342 4.2 21.9 1.0 O A:VAL46 4.2 16.6 1.0 C8 A:BFX342 4.3 26.6 1.0 CB A:VAL111 4.3 17.6 1.0 CA A:PRO47 4.3 16.3 1.0 SD A:MET114 4.4 26.6 1.0 C A:ASP125 4.5 16.4 1.0 C9 A:BFX342 4.6 24.5 1.0 CB A:PRO47 4.7 17.5 1.0 CA A:TRP45 4.8 15.4 1.0 N A:GLY126 4.8 15.8 1.0 C10 A:BFX342 4.9 25.8 1.0 CG1 A:VAL111 5.0 19.0 1.0

Bromine binding site 2 out of 2 in the New Classes of Potent and Bioavailable Human Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of New Classes of Potent and Bioavailable Human Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Br342 b:28.0 occ:1.00 BR1 B:BFX342 0.0 28.0 1.0 C2 B:BFX342 1.9 27.9 1.0 C3 B:BFX342 2.8 27.7 1.0 C4 B:BFX342 2.9 26.5 1.0 O5 B:BFX342 3.0 28.6 1.0 O B:ASP125 3.5 21.8 1.0 CG2 B:VAL111 3.6 22.7 1.0 C B:VAL46 3.7 22.1 1.0 N B:PRO47 3.8 21.6 1.0 CA B:VAL46 3.8 19.5 1.0 CE B:MET114 3.9 29.0 1.0 CD B:PRO47 3.9 21.4 1.0 CG B:PRO47 4.0 22.4 1.0 N B:VAL46 4.0 17.7 1.0 C B:TRP45 4.0 19.4 1.0 O B:TRP45 4.1 17.3 1.0 CB B:TRP45 4.1 19.4 1.0 CA B:GLY126 4.1 17.5 1.0 C6 B:BFX342 4.1 27.8 1.0 C7 B:BFX342 4.2 26.0 1.0 CB B:VAL111 4.2 24.2 1.0 O B:VAL46 4.2 20.2 1.0 SD B:MET114 4.3 29.7 1.0 C8 B:BFX342 4.3 27.8 1.0 CA B:PRO47 4.5 22.0 1.0 C B:ASP125 4.5 20.7 1.0 C9 B:BFX342 4.7 26.4 1.0 CA B:TRP45 4.7 18.4 1.0 CB B:PRO47 4.8 22.0 1.0 N B:GLY126 4.8 18.7 1.0 CG1 B:VAL111 4.9 24.9 1.0 C10 B:BFX342 5.0 24.9 1.0

L.Remen, O.Bezencon, S.Richard-Bildstein, D.Bur, L.Prade, O.Corminboeuf, C.Boss, C.Grisostomi, T.Sifferlen, P.Strickner, P.Hess, S.Delahaye, A.Treiber, T.Weller, C.Binkert, B.Steiner, W.Fischli. New Classes of Potent and Bioavailable Human Renin Inhibitors Bioorg.Med.Chem.Lett. V. 19 6762 2009.
ISSN: ISSN 0960-894X
PubMed: 19853442
DOI: 10.1016/J.BMCL.2009.09.104