Bromine in PDB 4y39: Endothiapepsin in Complex with Fragment 75

All present enzymatic activity of Endothiapepsin in Complex with Fragment 75:
3.4.23.22;

The structure of Endothiapepsin in Complex with Fragment 75, PDB code: 4y39 was solved by J.Schiebel, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.05 / 1.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.248, 72.968, 52.581, 90.00, 109.47, 90.00
R / Rfree (%)	11.7 / 13.9

The binding sites of Bromine atom in the Endothiapepsin in Complex with Fragment 75 (pdb code 4y39). 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 Endothiapepsin in Complex with Fragment 75, PDB code: 4y39:

Bromine binding site 1 out of 1 in the Endothiapepsin in Complex with Fragment 75


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 Fragment 75 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:19.2 occ:0.64 BR A:45M405 0.0 19.2 0.6 C8 A:45M405 1.9 14.0 0.6 C7 A:45M405 2.8 14.6 0.6 C9 A:45M405 2.8 13.4 0.6 HG21 A:ILE302 2.9 24.5 1.0 HG22 A:ILE302 2.9 24.5 1.0 CG2 A:ILE302 3.2 20.4 1.0 HG23 A:ILE302 3.3 24.5 1.0 HD11 A:ILE304 3.4 13.2 1.0 HG22 A:ILE300 3.6 26.6 1.0 HD13 A:ILE217 3.6 12.6 1.0 HG21 A:ILE300 3.7 26.6 1.0 HD11 A:ILE217 3.7 12.6 1.0 HG12 A:ILE304 3.7 10.6 1.0 HG23 A:ILE300 3.8 26.6 1.0 CG2 A:ILE300 3.9 22.1 1.0 C6 A:45M405 4.1 12.6 0.6 C10 A:45M405 4.1 12.8 0.6 CD1 A:ILE217 4.1 10.5 1.0 CD1 A:ILE304 4.2 11.0 1.0 HD13 A:ILE304 4.3 13.2 1.0 CG1 A:ILE304 4.3 8.9 1.0 HG13 A:ILE304 4.5 10.6 1.0 HG12 A:ILE217 4.5 11.4 1.0 HZ A:PHE194 4.6 18.5 1.0 C5 A:45M405 4.6 12.0 0.6 CB A:ILE302 4.7 20.9 1.0 CZ A:PHE194 4.7 15.4 1.0 HE1 A:PHE194 4.7 21.1 1.0 CE1 A:PHE194 4.8 17.5 1.0 HD12 A:ILE217 4.9 12.6 1.0 HB A:ILE302 4.9 25.1 1.0 HD13 A:ILE302 4.9 29.5 1.0 CG1 A:ILE217 4.9 9.5 1.0 HG21 A:ILE217 5.0 12.1 1.0 HD12 A:ILE304 5.0 13.2 1.0

J.Schiebel, A.Heine, G.Klebe. Crystallographic Fragment Screening of An Entire Library To Be Published.