Zinc in PDB 4n4e: Thermolysin in Complex with UBTLN58

All present enzymatic activity of Thermolysin in Complex with UBTLN58:
3.4.24.27;

The structure of Thermolysin in Complex with UBTLN58, PDB code: 4n4e was solved by S.G.Krimmer, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.81 / 1.13
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.505, 92.505, 131.488, 90.00, 90.00, 120.00
R / Rfree (%)	12.1 / 13.8

The structure of Thermolysin in Complex with UBTLN58 also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Zinc atom in the Thermolysin in Complex with UBTLN58 (pdb code 4n4e). 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 UBTLN58, PDB code: 4n4e:

Zinc binding site 1 out of 1 in the Thermolysin in Complex with UBTLN58


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 UBTLN58 within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn401 b:6.0 occ:1.00 OE2 E:GLU166 2.0 6.8 1.0 O15 E:2G6412 2.0 6.0 1.0 NE2 E:HIS142 2.0 5.9 1.0 NE2 E:HIS146 2.0 6.3 1.0 CD E:GLU166 2.8 6.3 1.0 CE1 E:HIS146 2.9 5.9 1.0 OE1 E:GLU166 3.0 7.1 1.0 CE1 E:HIS142 3.0 5.9 1.0 P13 E:2G6412 3.0 6.2 1.0 CD2 E:HIS142 3.0 5.7 1.0 CD2 E:HIS146 3.1 6.2 1.0 O14 E:2G6412 3.1 6.5 1.0 OH E:TYR157 3.8 8.3 1.0 NE2 E:HIS231 4.0 7.3 1.0 N16 E:2G6412 4.1 6.8 1.0 ND1 E:HIS146 4.1 6.4 1.0 C17 E:2G6412 4.1 6.8 1.0 ND1 E:HIS142 4.1 6.1 1.0 CG E:HIS142 4.1 6.0 1.0 CG E:HIS146 4.2 6.1 1.0 CG E:GLU166 4.2 6.4 1.0 CB E:SER169 4.5 6.4 1.0 C12 E:2G6412 4.5 8.8 1.0 C22 E:2G6412 4.5 6.9 1.0 N11 E:2G6412 4.5 10.6 0.3 CD2 E:HIS231 4.5 7.2 1.0 C1 E:GOL410 4.6 8.9 0.8 O23 E:2G6412 4.6 7.0 1.0 OG E:SER169 4.7 6.6 1.0 N11 E:2G6412 4.8 10.9 0.7 O1 E:GOL410 4.8 6.6 0.8 CZ E:TYR157 4.8 7.7 1.0 OE1 E:GLU143 4.8 8.3 1.0 CA E:GLU166 4.9 6.3 1.0 CE1 E:TYR157 4.9 7.8 1.0

S.G.Krimmer, M.Betz, A.Heine, G.Klebe. Methyl, Ethyl, Propyl, Butyl: Futile But Not For Water, As the Correlation of Structure and Thermodynamic Signature Shows in A Congeneric Series of Thermolysin Inhibitors. Chemmedchem V. 4 833 2014.
ISSN: ISSN 1860-7179
PubMed: 24623396
DOI: 10.1002/CMDC.201400013