Zinc in PDB 6scu: Thermolysin in Complex with Fragment J88

All present enzymatic activity of Thermolysin in Complex with Fragment J88:
3.4.24.27;

The structure of Thermolysin in Complex with Fragment J88, PDB code: 6scu was solved by F.Magari, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.15 / 1.42
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.307, 92.307, 129.622, 90.00, 90.00, 120.00
R / Rfree (%)	13.2 / 16.2

The structure of Thermolysin in Complex with Fragment J88 also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Zinc atom in the Thermolysin in Complex with Fragment J88 (pdb code 6scu). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Thermolysin in Complex with Fragment J88, PDB code: 6scu:

Zinc binding site 1 out of 1 in the Thermolysin in Complex with Fragment J88


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Thermolysin in Complex with Fragment J88 within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn401 b:10.5 occ:1.00 OE1 E:GLU166 1.9 12.5 1.0 O1 E:88B407 2.0 8.6 0.8 NE2 E:HIS142 2.0 10.1 1.0 NE2 E:HIS146 2.0 10.5 1.0 C3 E:88B407 2.6 9.9 0.8 O2 E:88B407 2.6 10.7 0.8 CD E:GLU166 2.8 11.3 1.0 CE1 E:HIS146 2.9 10.1 1.0 OE2 E:GLU166 3.0 11.6 1.0 CD2 E:HIS142 3.0 10.6 1.0 CE1 E:HIS142 3.0 10.0 1.0 HE1 E:HIS146 3.0 12.1 1.0 CD2 E:HIS146 3.1 9.5 1.0 HH E:TYR157 3.2 14.0 0.5 HD2 E:HIS142 3.2 12.8 1.0 HE1 E:HIS142 3.2 11.9 1.0 HD2 E:HIS146 3.4 11.4 1.0 HE2 E:HIS231 3.4 13.9 1.0 OH E:TYR157 3.9 11.7 0.5 HA E:GLU166 4.0 11.6 1.0 ND1 E:HIS146 4.1 11.0 1.0 HB2 E:SER169 4.1 11.9 1.0 C2 E:88B407 4.1 12.7 0.8 ND1 E:HIS142 4.1 10.1 1.0 NE2 E:HIS231 4.1 11.6 1.0 CG E:HIS142 4.2 9.9 1.0 CG E:GLU166 4.2 11.4 1.0 CG E:HIS146 4.2 10.3 1.0 HB3 E:SER169 4.3 11.9 1.0 HG2 E:GLU166 4.4 13.7 1.0 HE2 E:TYR157 4.4 11.4 0.5 HD2 E:HIS231 4.4 13.6 1.0 O E:HOH659 4.5 15.1 1.0 CB E:SER169 4.5 9.9 1.0 N1 E:88B407 4.7 20.7 0.8 CD2 E:HIS231 4.7 11.3 1.0 HG3 E:GLU166 4.7 13.7 1.0 OG E:SER169 4.8 10.5 1.0 C E:88B407 4.8 18.8 0.8 HH22 E:ARG203 4.8 15.2 1.0 OE1 E:GLU143 4.8 14.1 1.0 HD1 E:HIS146 4.8 13.2 1.0 CZ E:TYR157 4.8 9.5 0.5 CA E:GLU166 4.9 9.7 1.0 HD1 E:HIS142 4.9 12.1 1.0 C1 E:88B407 4.9 16.0 0.8 OE2 E:GLU143 4.9 14.7 1.0 CE2 E:TYR157 5.0 9.5 0.5

F.Magari, A.Heine, G.Klebe. Thermolysin in Complex with Fragment J88 To Be Published.