Chlorine in PDB 5qca: 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: 5qca 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)	35.06 / 2.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.968, 52.881, 80.504, 90.00, 95.32, 90.00
R / Rfree (%)	17.8 / 21.7

The binding sites of Chlorine atom in the Crystal Structure of Human Cathepsin-S with Bound Ligand (pdb code 5qca). 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: 5qca:
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:23.2 occ:1.00 CL59 A:BGJ901 0.0 23.2 1.0 C50 A:BGJ901 1.7 22.9 1.0 C51 A:BGJ901 2.7 22.8 1.0 C49 A:BGJ901 2.7 22.0 1.0 C61 A:BGJ901 2.9 23.4 1.0 N A:GLY165 3.4 17.5 1.0 CA A:GLY165 3.4 17.4 1.0 SD A:MET71 3.5 20.5 1.0 C63 A:BGJ901 3.6 25.4 1.0 C A:HIS164 3.6 18.4 1.0 O A:HIS164 3.8 19.6 1.0 CE A:MET71 3.9 21.3 1.0 CA A:GLY137 3.9 17.0 1.0 C48 A:BGJ901 3.9 22.4 1.0 C52 A:BGJ901 3.9 22.6 1.0 N A:HIS164 4.2 20.3 1.0 CA A:HIS164 4.4 18.9 1.0 C46 A:BGJ901 4.5 23.3 1.0 O A:GLY69 4.5 24.7 1.0 O A:VAL136 4.5 17.4 1.0 N A:GLY137 4.6 17.2 1.0 C65 A:BGJ901 4.6 25.6 1.0 CB A:TRP26 4.8 20.5 1.0 C67 A:BGJ901 4.8 26.2 1.0 C A:VAL136 4.9 16.8 1.0 C A:GLY165 4.9 16.6 1.0 CG2 A:VAL162 4.9 22.5 1.0 CA A:TRP26 4.9 20.3 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:Cl901 b:49.7 occ:1.00 CL97 A:BGJ901 0.0 49.7 1.0 C88 A:BGJ901 1.8 45.0 1.0 C87 A:BGJ901 2.7 43.7 0.5 C89 A:BGJ901 2.7 44.3 0.5 O A:CYS66 3.3 22.7 1.0 N A:GLY23 3.7 21.7 1.0 O A:SER21 3.7 28.8 1.0 CA A:CYS22 3.7 23.0 1.0 C86 A:BGJ901 4.0 42.7 0.5 C90 A:BGJ901 4.0 43.8 0.5 CB A:CYS66 4.0 23.0 1.0 C A:SER21 4.0 26.0 1.0 N A:CYS22 4.1 23.8 1.0 C A:CYS66 4.1 25.5 1.0 C A:CYS22 4.1 22.1 1.0 O A:HOH1139 4.5 39.2 1.0 C84 A:BGJ901 4.5 41.6 1.0 ND2 A:ASN67 4.6 36.5 1.0 CA A:GLY23 4.7 22.7 1.0 CA A:CYS66 4.7 24.3 1.0 CB A:CYS22 4.9 22.4 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:32.8 occ:1.00 CL59 B:BGJ901 0.0 32.8 1.0 C50 B:BGJ901 1.7 34.4 1.0 C51 B:BGJ901 2.7 35.6 1.0 C49 B:BGJ901 2.7 33.6 1.0 C61 B:BGJ901 3.0 41.6 1.0 N B:GLY165 3.4 20.6 1.0 CA B:GLY165 3.5 19.9 1.0 SD B:MET71 3.5 21.6 1.0 C B:HIS164 3.6 23.6 1.0 C63 B:BGJ901 3.6 50.7 0.0 O B:HIS164 3.8 23.9 1.0 CE B:MET71 3.9 22.4 1.0 CA B:GLY137 3.9 19.4 1.0 C52 B:BGJ901 4.0 34.4 1.0 C48 B:BGJ901 4.0 33.7 1.0 N B:HIS164 4.2 27.8 1.0 CA B:HIS164 4.4 25.4 1.0 C46 B:BGJ901 4.5 34.6 1.0 O B:GLY69 4.5 22.2 1.0 O B:VAL136 4.6 18.6 1.0 C65 B:BGJ901 4.6 60.2 0.0 N B:GLY137 4.6 18.9 1.0 C67 B:BGJ901 4.7 62.8 0.0 CB B:TRP26 4.9 23.5 1.0 CG2 B:VAL162 4.9 27.0 1.0 C B:VAL136 4.9 18.5 1.0 C B:GLY165 4.9 19.1 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:77.4 occ:1.00 CL97 B:BGJ901 0.0 77.4 1.0 C88 B:BGJ901 1.7 82.9 0.0 C89 B:BGJ901 2.7 85.4 0.0 C87 B:BGJ901 2.7 86.5 0.0 C90 B:BGJ901 4.0 88.2 0.0 C86 B:BGJ901 4.0 89.9 0.0 CZ B:PHE146 4.1 36.4 1.0 CA B:ARG141 4.2 44.5 1.0 CE1 B:PHE146 4.5 36.3 1.0 C84 B:BGJ901 4.5 90.1 0.0 O B:ALA140 4.6 35.0 1.0 CG B:ARG141 4.6 58.4 1.0 CB B:ARG141 4.7 51.1 1.0 C B:ARG141 4.8 41.1 1.0 ND2 B:ASN163 5.0 43.1 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.