Chlorine in PDB 3vyd: Human Renin in Complex with Inhibitor 6

All present enzymatic activity of Human Renin in Complex with Inhibitor 6:
3.4.23.15;

The structure of Human Renin in Complex with Inhibitor 6, PDB code: 3vyd was solved by M.Takahashi, H.Hanzawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.75 / 2.81
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	141.025, 141.025, 141.025, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 28.2

The binding sites of Chlorine atom in the Human Renin in Complex with Inhibitor 6 (pdb code 3vyd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Renin in Complex with Inhibitor 6, PDB code: 3vyd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Renin in Complex with Inhibitor 6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Renin in Complex with Inhibitor 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:58.1 occ:1.00 CL A:VYD402 0.0 58.1 1.0 C6 A:VYD402 1.7 51.3 1.0 C5 A:VYD402 2.6 48.1 1.0 C4 A:VYD402 2.7 50.8 1.0 N26 A:VYD402 2.9 49.4 1.0 O29 A:VYD402 3.1 48.1 1.0 C7 A:VYD402 3.3 48.6 1.0 CE1 A:PHE119 3.4 36.2 1.0 CD1 A:PHE119 3.5 36.9 1.0 CG A:PRO118 3.6 37.6 1.0 CZ A:PHE124 3.8 35.3 1.0 C3 A:VYD402 3.9 48.0 1.0 C2 A:VYD402 3.9 50.9 1.0 C13 A:VYD402 4.0 43.2 1.0 CB A:PRO118 4.0 39.4 1.0 CZ A:PHE119 4.1 37.8 1.0 C18 A:VYD402 4.2 40.8 1.0 CG A:PHE119 4.3 38.0 1.0 C1 A:VYD402 4.4 47.8 1.0 C A:PRO118 4.4 38.2 1.0 CB A:ALA122 4.4 35.4 1.0 CA A:PHE119 4.5 37.2 1.0 O A:PRO118 4.5 41.5 1.0 N A:PHE119 4.5 33.6 1.0 CE1 A:PHE124 4.6 39.2 1.0 CE2 A:PHE124 4.7 37.4 1.0 C16 A:VYD402 4.7 45.2 1.0 C9 A:VYD402 4.8 50.6 1.0 CE2 A:PHE119 4.8 36.7 1.0 CD A:PRO118 4.9 36.6 1.0 CD2 A:PHE119 4.9 36.6 1.0 CA A:PRO118 4.9 39.3 1.0 CB A:PHE119 5.0 38.5 1.0

Chlorine binding site 2 out of 2 in the Human Renin in Complex with Inhibitor 6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Renin in Complex with Inhibitor 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:82.6 occ:1.00 CL B:VYD402 0.0 82.6 1.0 C6 B:VYD402 1.7 69.7 1.0 C5 B:VYD402 2.7 62.7 1.0 C4 B:VYD402 2.7 65.4 1.0 N26 B:VYD402 2.9 55.8 1.0 C7 B:VYD402 3.3 55.4 1.0 O29 B:VYD402 3.6 58.8 1.0 CZ B:PHE124 3.7 51.8 1.0 CG B:PRO118 3.7 78.5 1.0 C13 B:VYD402 3.9 50.5 1.0 C2 B:VYD402 3.9 65.7 1.0 C3 B:VYD402 3.9 63.7 1.0 CB B:PRO118 4.0 79.5 1.0 C18 B:VYD402 4.0 43.9 1.0 CD1 B:PHE119 4.0 85.3 1.0 CE2 B:PHE124 4.2 51.9 1.0 CB B:ALA122 4.2 58.3 1.0 N B:PHE119 4.2 69.1 1.0 CA B:PHE119 4.2 71.7 1.0 C9 B:VYD402 4.3 50.6 1.0 CE1 B:PHE119 4.3 85.6 1.0 C B:PRO118 4.3 78.1 1.0 C1 B:VYD402 4.4 64.9 1.0 O B:PRO118 4.5 71.5 1.0 CG B:PHE119 4.5 85.1 1.0 C16 B:VYD402 4.6 48.6 1.0 CE1 B:PHE124 4.6 52.9 1.0 CA B:PRO118 4.8 80.4 1.0 CA B:ALA122 4.9 57.8 1.0 CB B:PHE119 5.0 80.5 1.0 N B:ALA122 5.0 61.5 1.0 CZ B:PHE119 5.0 90.5 1.0

Y.Mori, Y.Ogawa, A.Mochizuki, Y.Nakamura, C.Sugita, S.Miyazaki, K.Tamaki, Y.Matsui, M.Takahashi, T.Nagayama, Y.Nagai, S.Inoue, T.Nishi. Design and Discovery of New (3S,5R)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1- Yl]Piperidine-3-Carboxamides As Potent Renin Inhibitors Bioorg.Med.Chem.Lett. V. 22 7677 2012.
ISSN: ISSN 0960-894X
PubMed: 23122821
DOI: 10.1016/J.BMCL.2012.09.103