Chlorine 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
Bromine	(Br)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the New Classes of Potent and Bioavailable Human Renin Inhibitors, PDB code: 3k1w:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the New Classes of Potent and Bioavailable Human Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl342 b:25.2 occ:1.00 CL35 A:BFX342 0.0 25.2 1.0 C33 A:BFX342 1.8 21.0 1.0 C36 A:BFX342 2.7 19.1 1.0 C32 A:BFX342 2.7 18.9 1.0 C29 A:BFX342 3.1 19.5 1.0 F11 A:BFX342 3.6 27.8 1.0 CD1 A:PHE119 3.8 21.2 1.0 C38 A:BFX342 4.0 19.3 1.0 CZ A:PHE124 4.0 16.6 1.0 C34 A:BFX342 4.0 21.4 1.0 CG A:PRO118 4.0 21.8 1.0 CB A:PRO118 4.1 20.8 1.0 O A:PRO118 4.1 21.5 1.0 O A:HOH636 4.1 34.9 1.0 CE1 A:PHE119 4.1 20.4 1.0 CB A:ALA122 4.2 18.7 1.0 C A:PRO118 4.3 22.5 1.0 CA A:PHE119 4.4 22.0 1.0 C37 A:BFX342 4.5 21.7 1.0 N26 A:BFX342 4.5 19.6 1.0 N A:PHE119 4.5 21.8 1.0 CE1 A:PHE124 4.6 12.8 1.0 CG A:PHE119 4.8 21.7 1.0 C9 A:BFX342 4.8 24.5 1.0 CA A:ALA122 4.9 18.3 1.0 CE2 A:PHE124 4.9 16.2 1.0 CA A:PRO118 4.9 23.3 1.0 N A:ALA122 5.0 20.4 1.0

Chlorine binding site 2 out of 3 in the New Classes of Potent and Bioavailable Human Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl342 b:27.0 occ:1.00 CL35 B:BFX342 0.0 27.0 1.0 C33 B:BFX342 1.8 23.5 1.0 C36 B:BFX342 2.7 23.6 1.0 C32 B:BFX342 2.7 23.2 1.0 C29 B:BFX342 3.0 21.6 1.0 F11 B:BFX342 3.6 27.2 1.0 CZ B:PHE124 3.7 18.9 1.0 CD1 B:PHE119 3.8 24.7 1.0 CG B:PRO118 3.9 29.3 1.0 C34 B:BFX342 4.0 23.7 1.0 C38 B:BFX342 4.0 25.3 1.0 CB B:PRO118 4.2 28.3 1.0 CE1 B:PHE119 4.2 23.6 1.0 O B:PRO118 4.2 26.9 1.0 CB B:ALA122 4.2 19.9 1.0 O B:HOH585 4.4 44.9 1.0 C B:PRO118 4.4 27.5 1.0 N26 B:BFX342 4.5 20.6 1.0 CE1 B:PHE124 4.5 18.9 1.0 C37 B:BFX342 4.5 25.1 1.0 CE2 B:PHE124 4.6 17.7 1.0 CA B:PHE119 4.6 24.6 1.0 O B:HOH423 4.6 56.2 1.0 N B:PHE119 4.7 24.5 1.0 C9 B:BFX342 4.9 26.4 1.0 CG B:PHE119 4.9 21.8 1.0 CA B:ALA122 5.0 22.1 1.0

Chlorine binding site 3 out of 3 in the New Classes of Potent and Bioavailable Human Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of New Classes of Potent and Bioavailable Human Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl343 b:31.2 occ:1.00 O B:HOH491 3.0 49.2 1.0 NE2 B:GLN19 3.2 21.2 1.0 OG1 B:THR18 3.2 21.1 1.0 CB B:THR18 3.7 19.0 1.0 O B:HOH423 3.7 56.2 1.0 C38 B:BFX342 3.9 25.3 1.0 CG B:GLN19 4.0 17.9 1.0 CD B:GLN19 4.1 19.9 1.0 C36 B:BFX342 4.2 23.6 1.0 CG2 B:THR18 4.4 18.0 1.0 OG B:SER230 4.6 18.0 1.0 O B:THR18 4.7 18.6 1.0 C B:THR18 4.8 16.4 1.0 CA B:THR18 4.9 16.6 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