Chlorine in PDB 5zfi: Mouse Kallikrein 7 in Complex with 6-Benzyl-1,4-Diazepan-7-One Derivative

All present enzymatic activity of Mouse Kallikrein 7 in Complex with 6-Benzyl-1,4-Diazepan-7-One Derivative:
3.4.21.117;

The structure of Mouse Kallikrein 7 in Complex with 6-Benzyl-1,4-Diazepan-7-One Derivative, PDB code: 5zfi was solved by H.Sugawara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.15 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	70.850, 70.850, 98.022, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.7

The binding sites of Chlorine atom in the Mouse Kallikrein 7 in Complex with 6-Benzyl-1,4-Diazepan-7-One Derivative (pdb code 5zfi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mouse Kallikrein 7 in Complex with 6-Benzyl-1,4-Diazepan-7-One Derivative, PDB code: 5zfi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Mouse Kallikrein 7 in Complex with 6-Benzyl-1,4-Diazepan-7-One 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 6-Benzyl-1,4-Diazepan-7-One Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:61.3 occ:1.00 CL1 A:9C9301 0.0 61.3 1.0 C6 A:9C9301 1.8 54.4 1.0 C7 A:9C9301 2.7 50.5 1.0 C5 A:9C9301 2.8 56.8 1.0 C4 A:9C9301 3.1 58.8 1.0 OD1 A:ASN192 3.2 40.1 1.0 C3 A:9C9301 3.5 63.2 1.0 ND2 A:ASN192 3.5 38.1 1.0 CG A:ASN192 3.6 35.8 1.0 CD1 A:TYR218 3.9 42.9 1.0 SG A:CYS220 4.0 33.1 1.0 O A:HOH421 4.0 45.0 1.0 C8 A:9C9301 4.0 46.0 1.0 C10 A:9C9301 4.0 52.3 1.0 N A:ASN192 4.3 29.2 1.0 C11 A:9C9301 4.4 60.9 1.0 CB A:TYR218 4.5 39.1 1.0 C1 A:9C9301 4.5 66.5 1.0 C9 A:9C9301 4.5 53.4 1.0 CG A:TYR218 4.7 44.3 1.0 CA A:ASN192 4.7 31.6 1.0 CE1 A:TYR218 4.7 44.2 1.0 CB A:ASN192 4.8 36.0 1.0 C A:CYS191 4.9 29.6 1.0 SG A:CYS191 4.9 33.0 1.0 O A:THR217 5.0 38.3 1.0

Chlorine binding site 2 out of 2 in the Mouse Kallikrein 7 in Complex with 6-Benzyl-1,4-Diazepan-7-One 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 6-Benzyl-1,4-Diazepan-7-One Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:55.5 occ:1.00 CL2 A:9C9301 0.0 55.5 1.0 C10 A:9C9301 1.8 52.3 1.0 C5 A:9C9301 2.7 56.8 1.0 C9 A:9C9301 2.7 53.4 1.0 C4 A:9C9301 3.0 58.8 1.0 CG1 A:VAL213 3.2 28.5 1.0 OG1 A:THR190 3.5 27.1 1.0 C11 A:9C9301 3.5 60.9 1.0 CB A:THR190 3.7 30.8 1.0 O A:CYS191 3.9 29.9 1.0 C3 A:9C9301 3.9 63.2 1.0 C6 A:9C9301 4.0 54.4 1.0 N A:CYS191 4.0 30.6 1.0 C8 A:9C9301 4.0 46.0 1.0 O A:HOH448 4.1 30.1 1.0 CA A:TRP215 4.2 28.6 1.0 C A:CYS191 4.2 29.6 1.0 C A:THR190 4.3 29.5 1.0 CA A:CYS191 4.3 31.3 1.0 C A:TRP215 4.4 29.8 1.0 N A:TRP215 4.4 27.1 1.0 C7 A:9C9301 4.5 50.5 1.0 O A:TRP215 4.5 31.7 1.0 C A:SER214 4.6 27.9 1.0 N A:SER195 4.7 24.4 1.0 O2 A:9C9301 4.7 64.1 1.0 O A:SER214 4.7 29.8 1.0 OG A:SER195 4.7 30.6 1.0 CA A:THR190 4.7 29.2 1.0 O A:THR190 4.7 32.5 1.0 C1 A:9C9301 4.7 66.5 1.0 CG2 A:THR190 4.7 30.9 1.0 CB A:VAL213 4.8 25.4 1.0 N A:GLY216 4.8 28.8 1.0 N12 A:9C9301 4.8 65.0 1.0 CB A:ASP194 4.9 28.0 1.0 CA A:SER195 5.0 27.9 1.0

H.Murafuji, H.Sugawara, M.Goto, Y.Oyama, H.Sakai, S.Imajo, T.Tomoo, T.Muto. Structure-Based Drug Design to Overcome Species Differences in Kallikrein 7 Inhibition of 1,3,6-Trisubstituted 1,4-Diazepan-7-Ones. Bioorg. Med. Chem. V. 26 3639 2018.
ISSN: ESSN 1464-3391
PubMed: 29884582
DOI: 10.1016/J.BMC.2018.05.044