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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 3msa:

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

Bromine Binding Sites:

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 3msa

Go back to Bromine Binding Sites List in 3msa
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 3msa

Go back to Bromine Binding Sites List in 3msa
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

Reference:

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
Page generated: Sat Dec 12 02:13:40 2020

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