Chlorine in PDB 5qce: Crystal Structure of Human Cathepsin-S with Bound Ligand

All present enzymatic activity of Crystal Structure of Human Cathepsin-S with Bound Ligand:
3.4.22.27;

The structure of Crystal Structure of Human Cathepsin-S with Bound Ligand, PDB code: 5qce was solved by S.D.Bembenek, M.K.Ameriks, T.Mirzadegan, H.Yang, C.Shao, S.K.Burley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.11 / 2.78
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.530, 37.148, 105.659, 90.00, 108.64, 90.00
R / Rfree (%)	19.3 / 25.3

The binding sites of Chlorine atom in the Crystal Structure of Human Cathepsin-S with Bound Ligand (pdb code 5qce). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Cathepsin-S with Bound Ligand, PDB code: 5qce:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:26.9 occ:1.00 CL9 A:BJD901 0.0 26.9 1.0 C70 A:BJD901 1.7 26.6 1.0 C71 A:BJD901 2.7 25.6 1.0 C69 A:BJD901 2.7 27.8 1.0 C81 A:BJD901 3.1 30.7 1.0 N A:GLY68 3.7 15.8 1.0 N83 A:BJD901 3.7 33.9 0.0 C A:ASN67 3.8 17.0 1.0 CA A:GLY68 3.8 15.2 1.0 CA A:GLY23 3.9 10.9 1.0 O A:GLY23 4.0 10.9 1.0 C72 A:BJD901 4.0 24.3 1.0 C68 A:BJD901 4.0 25.9 1.0 O A:CYS66 4.0 15.5 1.0 O A:ASN67 4.1 17.0 1.0 O A:HOH1022 4.1 11.3 1.0 O A:HOH1066 4.3 0.0 1.0 CA A:ASN67 4.3 17.6 1.0 C A:GLY23 4.4 11.1 1.0 C66 A:BJD901 4.5 23.6 1.0 C A:CYS66 4.8 16.0 1.0 N A:GLY23 4.9 11.2 1.0 N A:ASN67 5.0 17.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:19.9 occ:1.00 CL6 A:BJD901 0.0 19.9 1.0 C51 A:BJD901 1.7 20.3 1.0 C50 A:BJD901 2.7 20.8 1.0 C52 A:BJD901 2.7 20.0 1.0 C62 A:BJD901 3.0 21.8 1.0 CA A:GLY165 3.3 11.2 1.0 SD A:MET71 3.4 11.9 1.0 N A:GLY165 3.4 11.2 1.0 C A:HIS164 3.6 11.3 1.0 O A:HIS164 3.7 11.2 1.0 C64 A:BJD901 3.7 22.3 1.0 CA A:GLY137 3.8 9.5 1.0 CE A:MET71 3.8 11.9 1.0 C49 A:BJD901 3.9 20.6 1.0 C53 A:BJD901 4.0 20.2 1.0 N A:HIS164 4.4 12.2 1.0 N A:GLY137 4.4 9.4 1.0 O A:VAL136 4.4 9.3 1.0 C47 A:BJD901 4.5 20.6 1.0 CA A:HIS164 4.5 11.8 1.0 CB A:TRP26 4.7 9.6 1.0 CA A:TRP26 4.7 9.7 1.0 C A:VAL136 4.7 9.2 1.0 C A:GLY165 4.7 11.2 1.0 C66 A:BJD901 4.8 23.6 1.0 C72 A:BJD901 5.0 24.3 1.0 CG2 A:VAL162 5.0 16.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:28.1 occ:1.00 CL9 B:BJD901 0.0 28.1 1.0 C70 B:BJD901 1.7 26.6 1.0 C71 B:BJD901 2.7 25.2 1.0 C69 B:BJD901 2.7 29.0 1.0 C81 B:BJD901 3.1 33.0 1.0 N B:GLY68 3.7 13.2 1.0 C B:ASN67 3.7 13.4 1.0 CA B:GLY23 3.8 11.2 1.0 CA B:GLY68 3.9 13.2 1.0 O B:GLY23 3.9 10.8 1.0 C72 B:BJD901 3.9 24.0 1.0 O B:ASN67 4.0 13.5 1.0 C68 B:BJD901 4.0 26.4 1.0 O B:CYS66 4.0 13.8 1.0 CA B:ASN67 4.2 13.5 1.0 N83 B:BJD901 4.3 38.2 0.0 C B:GLY23 4.3 11.0 1.0 C66 B:BJD901 4.5 23.8 1.0 C B:CYS66 4.8 13.5 1.0 N B:GLY23 4.8 11.5 1.0 N B:ASN67 5.0 13.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:17.9 occ:1.00 CL6 B:BJD901 0.0 17.9 1.0 C51 B:BJD901 1.7 18.4 1.0 C52 B:BJD901 2.7 19.2 1.0 C50 B:BJD901 2.7 19.0 1.0 C62 B:BJD901 3.0 20.7 1.0 CA B:GLY165 3.2 8.4 1.0 N B:GLY165 3.3 8.7 1.0 C B:HIS164 3.4 9.1 1.0 O B:HIS164 3.5 9.2 1.0 SD B:MET71 3.5 8.1 1.0 C64 B:BJD901 3.7 22.3 1.0 CA B:GLY137 3.7 9.5 1.0 CE B:MET71 3.9 7.9 1.0 C49 B:BJD901 3.9 19.3 1.0 C53 B:BJD901 4.0 19.0 1.0 N B:HIS164 4.2 10.3 1.0 CA B:HIS164 4.3 9.6 1.0 N B:GLY137 4.4 9.6 1.0 O B:VAL136 4.4 9.4 1.0 C47 B:BJD901 4.5 18.9 1.0 C B:GLY165 4.7 8.4 1.0 C B:VAL136 4.7 9.6 1.0 CB B:TRP26 4.7 9.0 1.0 CA B:TRP26 4.8 8.9 1.0 C66 B:BJD901 4.8 23.8 1.0 C B:ASN163 4.9 11.0 1.0 C72 B:BJD901 4.9 24.0 1.0 CG2 B:VAL162 4.9 13.1 1.0

S.D.Bembenek, M.K.Ameriks, T.Mirzadegan, H.Yang, C.Shao, S.K.Burley. Crystal Structure of Human Cathepsin-S with Bound Ligand To Be Published.