Chlorine in PDB 5qcg: 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: 5qcg 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)	29.27 / 2.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.789, 53.645, 53.905, 106.95, 110.21, 93.54
R / Rfree (%)	18.7 / 27.9

The binding sites of Chlorine atom in the Crystal Structure of Human Cathepsin-S with Bound Ligand (pdb code 5qcg). 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: 5qcg:
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:Cl802 b:15.9 occ:1.00 CL6 A:BJJ802 0.0 15.9 1.0 C51 A:BJJ802 1.7 8.1 1.0 C50 A:BJJ802 2.7 5.7 1.0 C52 A:BJJ802 2.7 9.7 1.0 C62 A:BJJ802 3.0 11.0 1.0 N A:GLY165 3.1 9.8 1.0 CA A:GLY165 3.3 6.3 1.0 C A:HIS164 3.5 8.6 1.0 O A:HIS164 3.8 8.0 1.0 SD A:MET71 3.9 6.3 1.0 C49 A:BJJ802 3.9 8.7 1.0 C53 A:BJJ802 4.0 15.9 1.0 N A:HIS164 4.1 7.2 1.0 CA A:GLY137 4.2 8.6 1.0 CA A:HIS164 4.2 6.2 1.0 CE A:MET71 4.4 5.7 1.0 C20 A:BJJ802 4.5 10.0 1.0 C64 A:BJJ802 4.6 24.5 1.0 OG A:SER25 4.7 7.5 1.0 C A:GLY165 4.8 8.2 1.0 C A:ASN163 4.8 10.9 1.0 O A:GLY69 4.9 10.1 1.0 N A:GLY137 4.9 11.1 1.0 O A:VAL136 4.9 2.4 1.0 CG2 A:VAL162 5.0 4.3 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:Cl802 b:45.9 occ:1.00 CL9 A:BJJ802 0.0 45.9 1.0 C70 A:BJJ802 1.7 27.6 1.0 C71 A:BJJ802 2.7 17.0 1.0 C69 A:BJJ802 2.7 22.0 1.0 C81 A:BJJ802 3.0 20.9 1.0 C85 A:BJJ802 3.4 10.8 1.0 NH2 A:ARG141 3.5 40.5 1.0 N83 A:BJJ802 3.6 13.4 1.0 C72 A:BJJ802 4.0 17.6 1.0 C68 A:BJJ802 4.0 22.6 1.0 NE A:ARG141 4.2 36.1 1.0 CZ A:ARG141 4.2 38.9 1.0 C66 A:BJJ802 4.5 25.4 1.0 C87 A:BJJ802 4.5 15.0 0.5 C93 A:BJJ802 4.7 20.0 0.5 O A:ASN163 4.9 16.1 1.0 CB A:ASN163 4.9 17.3 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:Cl802 b:18.3 occ:1.00 CL6 B:BJJ802 0.0 18.3 1.0 C51 B:BJJ802 1.7 12.6 1.0 C50 B:BJJ802 2.6 14.5 1.0 C52 B:BJJ802 2.7 13.5 1.0 C62 B:BJJ802 3.1 8.6 1.0 N B:GLY165 3.3 10.7 1.0 CA B:GLY165 3.3 12.2 1.0 C B:HIS164 3.6 4.5 1.0 C49 B:BJJ802 3.9 13.1 1.0 O B:HIS164 4.0 5.5 1.0 C53 B:BJJ802 4.0 13.9 1.0 SD B:MET71 4.0 9.5 1.0 CA B:GLY137 4.0 9.1 1.0 N B:HIS164 4.2 7.1 1.0 CE B:MET71 4.2 11.9 1.0 CA B:HIS164 4.3 4.5 1.0 C20 B:BJJ802 4.5 10.8 1.0 O B:VAL136 4.6 9.2 1.0 N B:GLY137 4.6 6.3 1.0 C64 B:BJJ802 4.7 22.4 1.0 OG B:SER25 4.8 6.7 1.0 C B:GLY165 4.9 9.5 1.0 C B:ASN163 5.0 11.2 1.0 O B:GLY69 5.0 9.7 1.0 C B:VAL136 5.0 9.5 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:Cl802 b:28.0 occ:1.00 CL9 B:BJJ802 0.0 28.0 1.0 C70 B:BJJ802 1.7 21.8 1.0 C71 B:BJJ802 2.7 11.4 1.0 C69 B:BJJ802 2.7 15.5 1.0 C81 B:BJJ802 3.0 10.3 1.0 C85 B:BJJ802 3.2 8.3 1.0 N83 B:BJJ802 3.7 12.1 1.0 C72 B:BJJ802 4.0 14.2 1.0 C68 B:BJJ802 4.0 27.5 1.0 C66 B:BJJ802 4.5 27.1 1.0 C87 B:BJJ802 4.6 15.2 0.5

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.