Chlorine in PDB 6ahs: Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative

All present enzymatic activity of Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative:
3.4.21.117;

The structure of Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative, PDB code: 6ahs was solved by H.Sugawara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.29 / 1.75
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.156, 71.156, 98.907, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 21.2

The binding sites of Chlorine atom in the Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative (pdb code 6ahs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative, PDB code: 6ahs:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:51.9 occ:1.00 CL9 A:9YO301 0.0 51.9 1.0 C26 A:9YO301 1.8 48.3 1.0 C20 A:9YO301 2.7 39.4 1.0 C1 A:9YO301 2.8 50.5 1.0 O8 A:9YO301 3.0 51.2 1.0 S19 A:9YO301 3.2 62.4 1.0 C24 A:9YO301 3.2 42.6 1.0 N14 A:9YO301 3.5 47.9 1.0 OG A:SER195 3.6 23.4 1.0 O A:HOH457 3.7 41.5 1.0 O A:CYS191 3.7 25.6 1.0 C A:CYS191 3.8 27.9 1.0 N A:ASN192 4.0 27.2 1.0 C17 A:9YO301 4.0 44.3 1.0 C12 A:9YO301 4.1 44.5 1.0 CA A:ASN192 4.2 29.9 1.0 C11 A:9YO301 4.4 37.8 1.0 CA A:CYS191 4.4 25.9 1.0 N A:SER195 4.5 21.4 1.0 C15 A:9YO301 4.5 39.0 1.0 C2 A:9YO301 4.6 44.9 1.0 O18 A:9YO301 4.6 66.1 1.0 CG1 A:VAL213 4.6 21.3 1.0 O A:SER214 4.7 23.5 1.0 CB A:SER195 4.7 23.9 1.0 CA A:TRP215 4.8 25.7 1.0 CA A:SER195 4.8 22.1 1.0 N A:CYS191 4.8 24.6 1.0 C25 A:9YO301 4.9 37.5 1.0 N A:GLY193 5.0 25.0 1.0

Chlorine binding site 2 out of 3 in the Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:36.4 occ:1.00 OH A:TYR94 3.1 27.2 1.0 NH1 A:ARG90 3.5 28.4 1.0 CE2 A:TYR94 3.9 25.1 1.0 CZ A:TYR94 4.0 23.8 1.0 CA A:HIS57 4.1 21.2 1.0 CG2 A:THR96 4.1 21.8 1.0 O A:HIS57 4.3 20.0 1.0 CB A:HIS57 4.4 25.0 1.0 C A:HIS57 4.6 21.2 1.0 CZ A:ARG90 4.6 29.5 1.0 O A:ALA56 4.8 20.3 1.0

Chlorine binding site 3 out of 3 in the Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mouse Kallikrein 7 in Complex with Imidazolinylindole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:40.7 occ:1.00 N A:ARG90 3.2 22.9 1.0 NZ A:LYS59 3.3 37.3 1.0 O A:SER88 3.5 25.1 1.0 CB A:ARG90 3.7 27.0 1.0 CG A:ARG90 3.7 28.1 1.0 O A:HOH499 3.9 41.6 1.0 CA A:ARG90 4.0 26.5 1.0 CA A:PHE89 4.1 23.1 1.0 C A:SER88 4.1 24.1 1.0 C A:PHE89 4.1 24.1 1.0 CE A:LYS59 4.2 32.2 1.0 N A:PHE89 4.2 22.3 1.0 CD A:LYS59 4.3 27.9 1.0 CD A:ARG90 4.3 31.4 1.0 O A:ARG90 4.7 27.1 1.0 CB A:SER88 4.8 23.7 1.0 C A:ARG90 4.9 27.6 1.0

H.Murafuji, T.Muto, M.Goto, S.Imajo, H.Sugawara, Y.Oyama, Y.Minamitsuji, S.Miyazaki, K.Murai, H.Fujioka. Discovery and Structure-Activity Relationship of Imidazolinylindole Derivatives As Kallikrein 7 Inhibitors. Bioorg. Med. Chem. Lett. V. 29 334 2019.
ISSN: ESSN 1464-3405
PubMed: 30522951
DOI: 10.1016/J.BMCL.2018.11.011