Chlorine in PDB 3vsx: Human Renin in Complex with Compound 18

All present enzymatic activity of Human Renin in Complex with Compound 18:
3.4.23.15;

The structure of Human Renin in Complex with Compound 18, PDB code: 3vsx 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)	19.74 / 2.80
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	138.188, 138.188, 138.188, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Human Renin in Complex with Compound 18 (pdb code 3vsx). 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 Compound 18, PDB code: 3vsx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Renin in Complex with Compound 18


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 Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:34.0 occ:1.00 CL1 A:R32402 0.0 34.0 1.0 C3 A:R32402 1.7 29.2 1.0 C4 A:R32402 2.7 29.9 1.0 C2 A:R32402 2.7 27.9 1.0 N7 A:R32402 3.0 25.7 1.0 CE1 A:PHE119 3.3 27.8 1.0 C13 A:R32402 3.3 24.8 1.0 O14 A:R32402 3.4 25.0 1.0 CG A:PRO118 3.5 29.7 1.0 CD1 A:PHE119 3.6 27.9 1.0 C16 A:R32402 3.7 27.7 1.0 C9 A:R32402 3.8 24.7 1.0 CZ A:PHE119 3.9 26.8 1.0 C5 A:R32402 4.0 28.9 1.0 C1 A:R32402 4.0 28.2 1.0 CB A:PRO118 4.0 30.4 1.0 CZ A:PHE124 4.1 26.7 1.0 C10 A:R32402 4.4 25.9 1.0 C12 A:R32402 4.4 24.8 1.0 CG A:PHE119 4.4 28.6 1.0 C A:PRO118 4.5 30.2 1.0 C6 A:R32402 4.5 27.5 1.0 N A:PHE119 4.5 29.4 1.0 CE2 A:PHE119 4.6 27.1 1.0 O A:PRO118 4.7 29.5 1.0 CB A:ALA122 4.7 28.8 1.0 CA A:PHE119 4.7 30.0 1.0 CE1 A:PHE124 4.7 25.2 1.0 CD2 A:PHE119 4.9 28.2 1.0 CA A:PRO118 4.9 30.4 1.0 CD A:PRO118 4.9 28.9 1.0 N11 A:R32402 4.9 25.6 1.0

Chlorine binding site 2 out of 2 in the Human Renin in Complex with Compound 18


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 Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:46.0 occ:1.00 CL1 B:R32402 0.0 46.0 1.0 C3 B:R32402 1.7 43.2 1.0 C4 B:R32402 2.7 43.4 1.0 C2 B:R32402 2.7 42.2 1.0 N7 B:R32402 3.0 39.1 1.0 O14 B:R32402 3.3 36.3 1.0 C13 B:R32402 3.3 37.4 1.0 CE1 B:PHE119 3.5 32.6 1.0 CD1 B:PHE119 3.7 33.4 1.0 CG B:PRO118 3.8 34.4 1.0 CZ B:PHE124 3.8 24.0 1.0 C9 B:R32402 3.9 36.9 1.0 C5 B:R32402 4.0 43.2 1.0 C1 B:R32402 4.0 43.3 1.0 CZ B:PHE119 4.1 34.0 1.0 C16 B:R32402 4.1 36.4 1.0 CB B:PRO118 4.2 35.1 1.0 CB B:ALA122 4.3 29.3 1.0 C12 B:R32402 4.4 35.4 1.0 CG B:PHE119 4.5 34.0 1.0 C6 B:R32402 4.5 44.0 1.0 C B:PRO118 4.5 35.6 1.0 N B:PHE119 4.6 34.7 1.0 O B:PRO118 4.6 35.0 1.0 CE1 B:PHE124 4.6 24.4 1.0 C10 B:R32402 4.6 36.3 1.0 CE2 B:PHE124 4.6 23.2 1.0 CA B:PHE119 4.7 34.4 1.0 CE2 B:PHE119 4.8 34.5 1.0 CA B:PRO118 5.0 35.2 1.0 CD2 B:PHE119 5.0 34.6 1.0

Y.Nakamura, C.Sugita, M.Meguro, S.Miyazaki, K.Tamaki, M.Takahashi, Y.Nagai, T.Nagayama, M.Kato, H.Suemune, T.Nishi. Design and Optimization of Novel (2S,4S,5S)-5-Amino-6-(2, 2-Dimethyl-5-Oxo-4-Phenylpiperazin-1-Yl) -4-Hydroxy-2-Isopropylhexanamides As Renin Inhibitors Bioorg.Med.Chem.Lett. V. 22 4561 2012.
ISSN: ISSN 0960-894X
PubMed: 22726934
DOI: 10.1016/J.BMCL.2012.05.092