Zinc in PDB 4d91: Thermolysin in Complex with Dmso and Acetate

All present enzymatic activity of Thermolysin in Complex with Dmso and Acetate:
3.4.24.27;

The structure of Thermolysin in Complex with Dmso and Acetate, PDB code: 4d91 was solved by A.Biela, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.34 / 1.90
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.425, 93.425, 129.923, 90.00, 90.00, 120.00
R / Rfree (%)	15 / 18.4

The structure of Thermolysin in Complex with Dmso and Acetate also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Zinc atom in the Thermolysin in Complex with Dmso and Acetate (pdb code 4d91). 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 Dmso and Acetate, PDB code: 4d91:

Zinc binding site 1 out of 1 in the Thermolysin in Complex with Dmso and Acetate


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 Dmso and Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:15.4 occ:0.45 OE2 A:GLU166 2.2 17.1 1.0 NE2 A:HIS146 2.2 14.5 1.0 NE2 A:HIS142 2.3 17.1 1.0 OE2 A:GLU143 2.3 32.0 1.0 O A:ACT403 2.5 36.6 1.0 O A:HOH565 2.6 35.8 1.0 CD A:GLU166 3.1 16.0 1.0 CD2 A:HIS142 3.2 14.4 1.0 CE1 A:HIS146 3.2 10.8 1.0 CD2 A:HIS146 3.2 15.9 1.0 CE1 A:HIS142 3.3 16.9 1.0 OE1 A:GLU166 3.4 17.3 1.0 C A:ACT403 3.5 44.3 1.0 CD A:GLU143 3.5 23.7 1.0 OXT A:ACT403 4.0 44.4 1.0 OH A:TYR157 4.0 22.2 1.0 OE1 A:GLU143 4.0 28.4 1.0 NE2 A:HIS231 4.1 20.7 1.0 C1 A:DMS401 4.2 29.2 1.0 ND1 A:HIS146 4.3 15.0 1.0 CG A:HIS142 4.4 11.5 1.0 CG A:HIS146 4.4 15.6 1.0 ND1 A:HIS142 4.4 14.6 1.0 CG A:GLU166 4.5 12.6 1.0 O A:HOH647 4.6 26.1 1.0 CH3 A:ACT403 4.6 33.7 1.0 CG A:GLU143 4.7 18.4 1.0 O A:DMS401 4.7 41.1 1.0 CD2 A:HIS231 4.8 20.2 1.0 CZ A:TYR157 4.9 21.5 1.0

A.Biela, N.Nasief, A.Heine, D.Hangauer, G.Klebe. Thermolysin Inhibition To Be Published.