Bromine in PDB 3nn7: Crystal Structure of Thermolysin in Complex with 2-Bromoacetate

All present enzymatic activity of Crystal Structure of Thermolysin in Complex with 2-Bromoacetate:
3.4.24.27;

The structure of Crystal Structure of Thermolysin in Complex with 2-Bromoacetate, PDB code: 3nn7 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 / 2.05
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.947, 92.947, 129.951, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 25.4

The structure of Crystal Structure of Thermolysin in Complex with 2-Bromoacetate also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Zinc	(Zn)	1 atom

The binding sites of Bromine atom in the Crystal Structure of Thermolysin in Complex with 2-Bromoacetate (pdb code 3nn7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Thermolysin in Complex with 2-Bromoacetate, PDB code: 3nn7:

Bromine binding site 1 out of 1 in the Crystal Structure of Thermolysin in Complex with 2-Bromoacetate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Thermolysin in Complex with 2-Bromoacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:36.0 occ:0.54 BR2 A:BXA601 0.0 36.0 0.5 C2 A:BXA601 2.0 25.9 0.5 C1 A:BXA601 3.0 25.4 0.5 O1 A:BXA601 3.1 11.9 0.5 CG2 A:ILE188 3.5 33.2 1.0 NH2 A:ARG203 3.7 21.4 1.0 CG2 A:VAL139 3.9 19.7 1.0 ND1 A:HIS142 4.0 17.1 1.0 CG A:HIS142 4.0 19.0 1.0 O2 A:BXA601 4.1 23.5 0.5 CA A:VAL139 4.2 18.4 1.0 CD2 A:LEU202 4.3 27.2 1.0 CB A:HIS142 4.3 17.2 1.0 CD2 A:HIS142 4.3 14.2 1.0 CE1 A:HIS142 4.3 14.0 1.0 CB A:VAL139 4.5 17.0 1.0 NE2 A:HIS142 4.5 16.2 1.0 OD1 A:ASP170 4.6 19.9 1.0 CG1 A:VAL139 4.6 24.0 1.0 CZ A:ARG203 4.7 15.2 1.0 OE2 A:GLU143 4.7 30.9 1.0 O A:HOH1085 4.8 35.3 1.0 O A:ASP138 4.9 21.9 1.0 N A:VAL139 5.0 15.8 1.0 O A:VAL139 5.0 15.5 1.0 CB A:ILE188 5.0 37.5 1.0 NH1 A:ARG203 5.0 14.2 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