Bromine in PDB 5x3r: Crystal Structure of the Smcr Complexed with Qstatin

The structure of Crystal Structure of the Smcr Complexed with Qstatin, PDB code: 5x3r was solved by S.Y.Jang, J.Hwang, M.H.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.669, 99.210, 129.407, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 25.8

The binding sites of Bromine atom in the Crystal Structure of the Smcr Complexed with Qstatin (pdb code 5x3r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of the Smcr Complexed with Qstatin, PDB code: 5x3r:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of the Smcr Complexed with Qstatin


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 the Smcr Complexed with Qstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:100.0 occ:1.00 BR1 A:7Y3601 0.0 100.0 1.0 C3 A:7Y3601 2.0 46.2 1.0 C4 A:7Y3601 3.0 32.5 1.0 S2 A:7Y3601 3.1 39.2 1.0 SG A:CYS170 3.4 35.0 1.0 CZ A:PHE75 3.8 25.9 1.0 CB A:CYS170 3.8 22.8 1.0 CZ A:PHE166 4.1 25.3 1.0 CE2 A:PHE166 4.1 30.2 1.0 C5 A:7Y3601 4.1 30.6 1.0 C6 A:7Y3601 4.2 37.6 1.0 CE1 A:PHE75 4.4 25.9 1.0 CD2 A:PHE166 4.4 28.1 1.0 CE1 A:PHE166 4.5 28.4 1.0 CG2 A:ILE96 4.5 23.1 1.0 CG A:PHE166 4.7 25.8 1.0 CA A:HIS167 4.7 23.7 1.0 O A:PHE166 4.8 24.4 1.0 CD1 A:PHE166 4.8 26.7 1.0 CE2 A:PHE75 4.8 29.6 1.0 CD2 A:LEU79 4.9 26.8 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of the Smcr Complexed with Qstatin


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 the Smcr Complexed with Qstatin within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:0.7 occ:1.00 BR1 B:7Y3601 0.0 0.7 1.0 C3 B:7Y3601 2.0 50.6 1.0 C4 B:7Y3601 3.0 39.7 1.0 S2 B:7Y3601 3.1 43.8 1.0 SG B:CYS170 3.4 40.9 1.0 CB B:CYS170 3.8 28.8 1.0 CZ B:PHE75 3.9 31.1 1.0 C5 B:7Y3601 4.2 32.8 1.0 C6 B:7Y3601 4.2 39.5 1.0 CG2 B:ILE96 4.3 29.8 1.0 CE2 B:PHE166 4.4 31.1 1.0 CZ B:PHE166 4.4 28.5 1.0 CZ B:PHE115 4.7 35.3 1.0 CE2 B:PHE75 4.7 34.7 1.0 CD2 B:PHE166 4.7 28.7 1.0 CA B:HIS167 4.7 28.7 1.0 CE1 B:PHE166 4.8 29.5 1.0 CE1 B:PHE75 4.9 33.8 1.0 O B:PHE166 5.0 28.4 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of the Smcr Complexed with Qstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Smcr Complexed with Qstatin within 5.0Å range: probe atom residue distance (Å) B Occ C:Br601 b:0.4 occ:1.00 BR1 C:7Y3601 0.0 0.4 1.0 C3 C:7Y3601 2.1 59.4 1.0 SG C:CYS170 3.1 48.0 1.0 C4 C:7Y3601 3.1 54.0 1.0 S2 C:7Y3601 3.3 53.1 1.0 CB C:CYS170 3.7 32.8 1.0 CZ C:PHE75 3.7 35.0 1.0 CG2 C:ILE96 4.2 33.9 1.0 C5 C:7Y3601 4.4 53.9 1.0 CZ C:PHE115 4.4 32.4 1.0 CZ C:PHE166 4.4 36.0 1.0 C6 C:7Y3601 4.5 60.3 1.0 CE1 C:PHE75 4.5 35.3 1.0 CE2 C:PHE75 4.6 40.3 1.0 CE1 C:PHE166 4.8 37.6 1.0 CE2 C:PHE166 4.8 40.8 1.0 CE1 C:PHE115 4.9 31.3 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of the Smcr Complexed with Qstatin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the Smcr Complexed with Qstatin within 5.0Å range: probe atom residue distance (Å) B Occ D:Br601 b:0.4 occ:1.00 BR1 D:7Y3601 0.0 0.4 1.0 C3 D:7Y3601 2.0 64.0 1.0 C4 D:7Y3601 3.1 51.7 1.0 SG D:CYS170 3.2 41.2 1.0 S2 D:7Y3601 3.3 44.3 1.0 CZ D:PHE75 3.7 30.4 1.0 CB D:CYS170 3.8 27.8 1.0 CG2 D:ILE96 4.1 31.2 1.0 CZ D:PHE166 4.3 34.7 1.0 C5 D:7Y3601 4.3 45.5 1.0 C6 D:7Y3601 4.4 52.3 1.0 CE2 D:PHE75 4.5 36.7 1.0 CE2 D:PHE166 4.5 40.1 1.0 CE1 D:PHE75 4.7 33.9 1.0 CE1 D:PHE166 4.7 35.3 1.0 CZ D:PHE115 4.9 32.7 1.0

B.S.Kim, S.Y.Jang, Y.J.Bang, J.Hwang, Y.Koo, K.K.Jang, D.Lim, M.H.Kim, S.H.Choi. Qstatin, A Selective Inhibitor of Quorum Sensing Invibriospecies Mbio V. 9 2018.
ISSN: ESSN 2150-7511
PubMed: 29382732
DOI: 10.1128/MBIO.02262-17