Chlorine in PDB 5y9l: Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One

All present enzymatic activity of Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One:
3.4.21.117;

The structure of Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One, PDB code: 5y9l was solved by H.Sugawara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.68 / 2.15
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.895, 90.926, 92.030, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 27.6

The binding sites of Chlorine atom in the Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One (pdb code 5y9l). 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 Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One, PDB code: 5y9l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:44.0 occ:1.00 CL2 A:8R3301 0.0 44.0 1.0 C9 A:8R3301 1.7 36.8 1.0 C8 A:8R3301 2.7 35.3 1.0 C10 A:8R3301 2.7 36.0 1.0 CA A:GLY226 3.4 19.4 1.0 O A:TRP215 3.5 17.9 1.0 CB A:ALA190 3.7 21.5 1.0 N A:VAL227 3.9 16.9 1.0 OD1 A:ASN189 3.9 24.3 1.0 C7 A:8R3301 4.0 34.1 1.0 C A:GLY226 4.0 18.2 1.0 CG1 A:VAL213 4.0 16.2 1.0 C A:TRP215 4.1 18.3 1.0 C5 A:8R3301 4.1 36.1 1.0 N A:ALA190 4.3 22.1 1.0 O A:VAL227 4.4 14.5 1.0 CA A:ALA190 4.4 21.3 1.0 O A:ALA190 4.5 21.2 1.0 OH A:TYR228 4.5 12.7 1.0 C A:ALA190 4.6 20.9 1.0 C6 A:8R3301 4.6 34.5 1.0 N A:GLY216 4.6 18.9 1.0 CZ A:TYR228 4.6 13.2 1.0 N A:GLY226 4.7 20.0 1.0 N A:TRP215 4.7 18.2 1.0 CA A:TRP215 4.8 17.9 1.0 CE1 A:TYR228 4.8 13.5 1.0 CG A:ASN189 4.8 23.6 1.0 O A:HOH415 4.9 17.3 1.0 CA A:GLY216 4.9 20.9 1.0

Chlorine binding site 2 out of 2 in the Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Kallikrein 7 in Complex with 1,3,6-Trisubstituted 1,4-Diazepane- 7-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:32.0 occ:1.00 NZ A:LYS59 3.2 23.4 1.0 N A:ARG90 3.8 22.5 1.0 O A:SER88 4.0 26.2 1.0 CG A:ARG90 4.1 29.6 1.0 NE A:ARG90 4.1 34.6 1.0 CB A:ARG90 4.2 25.1 1.0 CE A:LYS59 4.2 22.8 1.0 CD A:LYS59 4.3 22.9 1.0 CA A:PHE89 4.5 22.4 1.0 CA A:ARG90 4.6 22.1 1.0 C A:PHE89 4.6 20.9 1.0 CD A:ARG90 4.6 33.0 1.0 C A:SER88 4.9 24.3 1.0 CZ A:ARG90 5.0 37.0 1.0 NH1 A:ARG90 5.0 38.0 1.0

H.Murafuji, H.Sakai, M.Goto, S.Imajo, H.Sugawara, T.Muto. Discovery and Structure-Activity Relationship Study of 1,3,6-Trisubstituted 1,4-Diazepane-7-Ones As Novel Human Kallikrein 7 Inhibitors Bioorg. Med. Chem. Lett. V. 27 5272 2017.
ISSN: ESSN 1464-3405
PubMed: 29102227
DOI: 10.1016/J.BMCL.2017.10.030