Bromine in PDB 5c9e: Sepl

The structure of Sepl, PDB code: 5c9e was solved by B.J.Burkinshaw, N.C.J.Strynadka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.51 / 3.21
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.320, 84.320, 238.960, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 25.6

The binding sites of Bromine atom in the Sepl (pdb code 5c9e). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Sepl, PDB code: 5c9e:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Sepl


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Sepl within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:0.2 occ:1.00 N A:PHE236 3.3 80.0 1.0 OG A:SER235 3.4 0.5 1.0 CG A:GLU237 3.6 92.7 1.0 N A:GLU237 3.7 76.5 1.0 CB A:PHE236 3.9 80.6 1.0 CA A:PHE236 4.0 77.4 1.0 CA A:SER235 4.1 85.7 1.0 C A:SER235 4.2 83.7 1.0 CB A:SER235 4.2 90.6 1.0 CB A:GLU237 4.3 79.2 1.0 C A:PHE236 4.3 80.7 1.0 OE2 A:GLU237 4.3 1.0 1.0 CD A:GLU237 4.5 0.5 1.0 CD2 A:PHE236 4.5 86.6 1.0 CA A:GLU237 4.6 75.4 1.0 CG1 B:ILE254 4.7 60.0 1.0 CG A:PHE236 4.8 82.2 1.0

Bromine binding site 2 out of 4 in the Sepl


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Sepl within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:0.7 occ:1.00 CA A:ARG241 3.7 63.4 1.0 CA B:ALA325 3.7 77.0 1.0 CB A:ARG241 3.8 64.8 1.0 N A:ARG241 3.9 65.0 1.0 N B:ALA325 4.2 78.5 1.0 O B:ASP324 4.2 82.6 1.0 CG1 A:VAL240 4.3 66.4 1.0 C B:ASP324 4.4 83.8 1.0 CB B:ALA325 4.4 76.6 1.0 CG A:ARG241 4.4 72.9 1.0 C A:VAL240 4.6 68.4 1.0 O B:ALA325 4.7 80.6 1.0 C B:ALA325 4.7 81.9 1.0 O A:GLU237 4.7 75.8 1.0 CB A:VAL240 4.8 67.6 1.0

Bromine binding site 3 out of 4 in the Sepl


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Sepl within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:0.7 occ:1.00 O B:ASP306 3.2 0.4 1.0 N B:HIS308 3.4 0.3 1.0 N B:VAL309 3.4 0.9 1.0 O B:GLU305 3.4 0.6 1.0 C B:ASP306 3.5 0.4 1.0 CB B:HIS308 3.7 0.5 1.0 CG1 B:VAL309 3.8 0.5 1.0 CA B:HIS308 3.9 99.7 1.0 N B:LYS307 4.0 0.9 1.0 CA B:ASP306 4.1 0.1 1.0 C B:HIS308 4.1 0.7 1.0 C B:LYS307 4.2 0.9 1.0 CB B:VAL309 4.2 0.7 1.0 CA B:LYS307 4.4 0.8 1.0 CA B:VAL309 4.4 0.5 1.0 C B:GLU305 4.5 0.1 1.0 N B:ASP306 4.7 0.6 1.0 CG B:HIS308 4.8 0.5 1.0

Bromine binding site 4 out of 4 in the Sepl


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Sepl within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:0.3 occ:1.00 O B:ASP274 3.7 89.1 1.0 CB B:ASN278 3.9 84.7 1.0 CA B:VAL275 3.9 90.4 1.0 C B:ASP274 4.0 92.0 1.0 CG1 B:VAL275 4.0 98.9 1.0 N B:VAL275 4.1 89.3 1.0 ND2 B:ASN278 4.2 0.5 1.0 CG B:ASN278 4.3 0.8 1.0 SD B:MET207 4.4 0.0 1.0 CB B:VAL275 4.5 98.0 1.0 CB B:ASP274 4.5 93.7 1.0 CE B:MET207 4.6 0.9 1.0 CE2 B:PHE206 4.9 0.5 1.0 CA B:ASP274 4.9 90.6 1.0

B.J.Burkinshaw, S.A.Souza, N.C.J.Strynadka. Structural Analysis of Sepl, An Enteropathogenic Escherichia Coli Type III Secretion System Gatekeeper Protein Acta Crystallogr.,Sect.F V. 71 1300 2015.
ISSN: ESSN 2053-230X
DOI: 10.1107/S2053230X15016064