Zinc in PDB 3msa: Crystal Structure of Thermolysin in Complex with 3-Bromophenol

All present enzymatic activity of Crystal Structure of Thermolysin in Complex with 3-Bromophenol:
3.4.24.27;

The structure of Crystal Structure of Thermolysin in Complex with 3-Bromophenol, PDB code: 3msa was solved by J.Behnen, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.66
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.111, 93.111, 128.726, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 20

The structure of Crystal Structure of Thermolysin in Complex with 3-Bromophenol also contains other interesting chemical elements:

Bromine	(Br)	2 atoms
Calcium	(Ca)	4 atoms

The binding sites of Zinc atom in the Crystal Structure of Thermolysin in Complex with 3-Bromophenol (pdb code 3msa). 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 Crystal Structure of Thermolysin in Complex with 3-Bromophenol, PDB code: 3msa:

Zinc binding site 1 out of 1 in the Crystal Structure of Thermolysin in Complex with 3-Bromophenol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Thermolysin in Complex with 3-Bromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:13.3 occ:1.00 O A:HOH1171 1.9 16.3 1.0 OE1 A:GLU166 1.9 15.4 1.0 NE2 A:HIS142 2.0 10.0 1.0 NE2 A:HIS146 2.0 12.2 1.0 CD A:GLU166 2.8 22.8 1.0 CD2 A:HIS142 2.9 13.6 1.0 CE1 A:HIS146 2.9 9.3 1.0 CE1 A:HIS142 3.1 11.9 1.0 CD2 A:HIS146 3.1 11.7 1.0 OE2 A:GLU166 3.1 25.1 1.0 OE2 A:GLU143 3.6 18.7 1.0 O A:HOH1217 3.7 41.7 1.0 O A:HOH1047 3.9 25.9 1.0 ND1 A:HIS146 4.1 11.7 1.0 CG A:HIS142 4.1 9.6 1.0 ND1 A:HIS142 4.1 11.8 1.0 CG A:GLU166 4.1 21.4 1.0 CG A:HIS146 4.2 11.1 1.0 CD A:GLU143 4.2 18.9 1.0 OE1 A:GLU143 4.3 15.5 1.0 CB A:SER169 4.4 16.1 1.0 O7 A:B3R401 4.4 25.1 0.8 NE2 A:HIS231 4.5 29.6 1.0 OG A:SER169 4.5 14.9 1.0 CA A:GLU166 4.7 11.5 1.0 O2 A:IPA801 4.9 11.3 0.7 CB A:GLU166 4.9 14.2 1.0 CD2 A:HIS231 4.9 25.8 1.0

J.Behnen, H.Koster, G.Neudert, T.Craan, A.Heine, G.Klebe. Experimental and Computational Active Site Mapping As A Starting Point to Fragment-Based Lead Discovery. Chemmedchem V. 7 248 2012.
ISSN: ISSN 1860-7179
PubMed: 22213702
DOI: 10.1002/CMDC.201100490