Bromine in PDB 3t6i: Endothiapepsin in Complex with An Azepin Derivative

All present enzymatic activity of Endothiapepsin in Complex with An Azepin Derivative:
3.4.23.22;

The structure of Endothiapepsin in Complex with An Azepin Derivative, PDB code: 3t6i was solved by H.Koester, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.61 / 1.32
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.380, 73.440, 53.260, 90.00, 109.96, 90.00
R / Rfree (%)	12.9 / 14.9

The structure of Endothiapepsin in Complex with An Azepin Derivative also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Endothiapepsin in Complex with An Azepin Derivative (pdb code 3t6i). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Endothiapepsin in Complex with An Azepin Derivative, PDB code: 3t6i:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Endothiapepsin in Complex with An Azepin Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Endothiapepsin in Complex with An Azepin Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:24.6 occ:0.39 BR1 A:NC81001 0.0 24.6 0.4 C17 A:NC81001 2.0 24.4 1.0 C16 A:NC81001 2.9 24.5 1.0 C18 A:NC81001 2.9 23.8 1.0 CD1 A:ILE300 3.0 23.2 0.6 CG1 A:ILE300 3.2 22.8 0.6 CG2 A:ILE300 3.3 23.5 0.4 CD1 A:TYR226 3.6 8.0 1.0 CE1 A:TYR226 3.6 8.5 1.0 O A:SER296 3.9 8.3 1.0 O A:HOH480 4.0 21.6 1.0 CD1 A:ILE300 4.1 22.7 0.4 C15 A:NC81001 4.2 23.3 1.0 C19 A:NC81001 4.2 23.2 1.0 CG A:TYR226 4.4 7.3 1.0 CZ A:TYR226 4.4 8.6 1.0 CB A:ILE300 4.5 23.1 0.4 CG1 A:ILE300 4.5 22.7 0.4 CB A:ILE300 4.7 22.5 0.6 C13 A:NC81001 4.7 22.6 1.0 CA A:SER297 4.9 8.0 1.0 C28 A:NC92001 5.0 24.7 1.0

Bromine binding site 2 out of 2 in the Endothiapepsin in Complex with An Azepin Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Endothiapepsin in Complex with An Azepin Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2002 b:20.1 occ:0.45 BR4 A:Z822002 0.0 20.1 0.5 C4 A:Z822002 1.9 20.9 0.8 C5 A:Z822002 2.8 20.6 0.8 C3 A:Z822002 2.8 22.8 0.8 CD1 A:ILE217 3.8 11.3 1.0 C9 A:NC81001 3.9 13.4 1.0 C5 A:NC81001 4.0 13.8 1.0 N2 A:NC81001 4.1 14.1 1.0 CD1 A:ILE304 4.1 10.3 1.0 C6 A:Z822002 4.1 22.9 0.8 C2 A:Z822002 4.1 24.1 0.8 CG2 A:ILE302 4.2 19.2 1.0 C3 A:NC81001 4.3 12.7 1.0 C7 A:NC81001 4.3 15.0 1.0 C30 A:NC81001 4.4 16.5 1.0 CZ A:PHE194 4.5 13.4 1.0 CE2 A:PHE194 4.6 11.5 1.0 C1 A:Z822002 4.7 24.8 0.8 CG1 A:ILE304 4.7 8.0 1.0 C4 A:NC81001 4.8 13.6 1.0 O1 A:NC81001 5.0 14.9 1.0 CG1 A:ILE217 5.0 9.6 1.0

H.Koester, A.Heine, W.E.Diederich, G.Klebe. Endothiapepsin in Complex with An Azepin Derivative To Be Published.