Iodine in PDB 5qcc: 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: 5qcc 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)	33.01 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.176, 58.021, 58.829, 102.53, 107.22, 106.23
R / Rfree (%)	14.4 / 16.9

The structure of Crystal Structure of Human Cathepsin-S with Bound Ligand also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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

Iodine binding site 1 out of 2 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I901 b:47.5 occ:0.57 I54 A:BGY901 0.0 47.5 0.6 C44 A:BGY901 2.1 22.2 1.0 C45 A:BGY901 3.0 14.3 1.0 C43 A:BGY901 3.1 19.0 1.0 CL2 A:BGY901 3.4 21.6 1.0 O A:HOH1142 3.6 27.3 1.0 CA A:ASN163 3.8 10.5 1.0 O A:HOH1239 3.9 20.0 1.0 C A:ASN163 3.9 12.4 1.0 O A:ASN163 4.2 10.5 1.0 O A:HOH1307 4.2 24.6 1.0 O A:GLY69 4.2 11.3 1.0 N A:HIS164 4.2 8.6 1.0 O A:VAL162 4.3 12.5 1.0 C39 A:BGY901 4.3 14.7 1.0 C42 A:BGY901 4.4 16.3 1.0 N A:ASN163 4.4 7.3 1.0 C A:VAL162 4.6 12.1 1.0 CG2 A:VAL162 4.7 10.6 1.0 C41 A:BGY901 4.9 15.3 1.0

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


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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 B:I901 b:36.6 occ:0.58 I54 B:BGY901 0.0 36.6 0.6 C44 B:BGY901 2.1 12.8 1.0 C45 B:BGY901 3.0 14.3 1.0 C43 B:BGY901 3.1 17.6 1.0 O B:HOH1150 3.3 20.7 1.0 CL2 B:BGY901 3.4 21.5 1.0 CA B:ASN163 3.8 8.7 1.0 C B:ASN163 4.0 8.6 1.0 O B:HOH1258 4.0 19.4 1.0 O B:HOH1318 4.0 24.8 1.0 O B:VAL162 4.1 9.0 1.0 O B:HOH1191 4.2 28.9 1.0 O B:ASN163 4.3 8.4 1.0 C39 B:BGY901 4.3 12.7 1.0 O B:GLY69 4.4 11.0 1.0 N B:ASN163 4.4 7.4 1.0 C42 B:BGY901 4.4 11.9 1.0 N B:HIS164 4.4 7.8 1.0 C B:VAL162 4.5 9.7 1.0 CG2 B:VAL162 4.6 10.7 1.0 C41 B:BGY901 4.9 14.1 1.0 CB B:ASN163 5.0 8.5 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.