Bromine 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:

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

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Thermolysin in Complex with 3-Bromophenol, PDB code: 3msa:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Thermolysin in Complex with 3-Bromophenol


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 3-Bromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:24.2 occ:0.84 BR8 A:B3R401 0.0 24.2 0.8 C3 A:B3R401 1.9 16.6 0.8 C2 A:B3R401 2.8 15.7 0.8 C6 A:B3R401 2.8 18.5 0.8 CD2 A:LEU202 3.6 20.5 1.0 CA A:GLY189 3.7 17.3 1.0 CB A:LEU202 3.7 21.3 1.0 O A:ILE188 3.9 15.2 1.0 CZ A:PHE130 3.9 19.5 1.0 CG2 A:VAL139 4.0 13.3 1.0 CE1 A:PHE130 4.0 19.3 1.0 CG2 A:ILE188 4.1 14.6 1.0 C1 A:B3R401 4.1 16.2 0.8 C5 A:B3R401 4.1 17.4 0.8 C A:ILE188 4.2 13.3 1.0 N A:GLY189 4.2 14.8 1.0 CG A:LEU202 4.3 22.3 1.0 C4 A:B3R401 4.6 14.5 0.8 C A:GLY189 4.8 14.4 1.0 O A:GLY189 4.9 16.0 1.0 CB A:ILE188 5.0 14.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Thermolysin in Complex with 3-Bromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Thermolysin in Complex with 3-Bromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:25.7 occ:0.85 BR8 A:B3R402 0.0 25.7 0.8 C3 A:B3R402 1.8 16.6 0.8 CD1 A:ILE100 2.7 27.6 1.0 C6 A:B3R402 2.8 10.4 0.8 C2 A:B3R402 2.8 16.7 0.8 N A:TYR81 3.7 11.7 1.0 CG A:LEU144 3.8 31.4 1.0 CG1 A:ILE100 3.8 15.3 1.0 CA A:TYR81 3.9 12.8 1.0 O A:ALA77 3.9 12.4 1.0 CB A:TYR81 4.1 8.4 1.0 C5 A:B3R402 4.1 14.0 0.8 CG2 A:THR80 4.1 11.7 1.0 C1 A:B3R402 4.1 19.8 0.8 CD2 A:LEU144 4.1 15.7 1.0 CB A:THR80 4.2 12.3 1.0 C A:THR80 4.2 11.9 1.0 CG2 A:ILE100 4.5 10.4 1.0 CD1 A:LEU144 4.5 21.1 1.0 C4 A:B3R402 4.6 16.5 0.8 CB A:LEU144 4.7 10.3 1.0 O A:THR80 4.7 10.2 1.0 CD2 A:TYR81 4.7 14.8 1.0 CB A:ILE100 4.8 10.8 1.0 C A:ALA77 4.8 12.1 1.0 CA A:THR80 4.9 8.9 1.0 CG A:TYR81 5.0 10.0 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