Bromine in PDB 7qdi: Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD

The structure of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD, PDB code: 7qdi was solved by P.Kumar, N.G.Paterson, D.N.Woolfson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.59 / 2.34
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	33.238, 44.976, 194.192, 90, 90, 90
R / Rfree (%)	18.9 / 23.9

The binding sites of Bromine atom in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD (pdb code 7qdi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD, PDB code: 7qdi:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ A:Br29 b:30.0 occ:0.69 BR A:BF729 0.0 30.0 0.7 CZ A:BF729 1.9 31.9 1.0 CE2 A:BF729 2.9 30.8 1.0 CE1 A:BF729 2.9 34.1 1.0 CD2 A:BF729 4.1 30.6 1.0 CD1 A:BF729 4.2 31.5 1.0 CG A:BF729 4.7 33.9 1.0 CB2 A:AIB26 4.8 34.4 1.0

Bromine binding site 2 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ B:Br29 b:59.8 occ:1.00 BR B:BF729 0.0 59.8 1.0 CZ B:BF729 1.9 57.4 1.0 CE1 B:BF729 2.9 52.3 1.0 CE2 B:BF729 2.9 49.2 1.0 CD1 B:BF729 4.2 53.1 1.0 CD2 B:BF729 4.2 48.0 1.0 CG B:BF729 4.7 48.6 1.0

Bromine binding site 3 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ C:Br29 b:43.7 occ:0.75 BR C:BF729 0.0 43.7 0.8 CZ C:BF729 1.9 42.9 1.0 CE2 C:BF729 2.9 44.7 1.0 CE1 C:BF729 2.9 43.1 1.0 CD2 C:BF729 4.2 42.8 1.0 CD1 C:BF729 4.2 45.5 1.0 O6 C:PG6102 4.2 43.4 1.0 CG C:BF729 4.7 43.7 1.0 C12 C:PG6102 4.8 48.1 1.0 C11 C:PG6102 4.9 41.7 1.0

Bromine binding site 4 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ D:Br29 b:57.8 occ:0.70 BR D:BF729 0.0 57.8 0.7 CZ D:BF729 1.9 58.5 1.0 CE1 D:BF729 2.9 58.5 1.0 CE2 D:BF729 2.9 55.4 1.0 CB1 E:AIB23 3.7 38.6 1.0 CD1 D:BF729 4.2 57.6 1.0 CD2 D:BF729 4.2 54.5 1.0 CB2 E:AIB23 4.2 41.8 1.0 CA E:AIB23 4.6 39.7 1.0 CG D:BF729 4.7 54.8 1.0

Bromine binding site 5 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ E:Br29 b:38.8 occ:0.66 BR E:BF729 0.0 38.8 0.7 CZ E:BF729 1.9 50.0 1.0 CE1 E:BF729 2.9 52.3 1.0 CE2 E:BF729 2.9 52.6 1.0 CD1 E:BF729 4.2 54.4 1.0 CD2 E:BF729 4.2 53.1 1.0 CG E:BF729 4.7 54.4 1.0 O3 E:PG4102 4.7 50.4 1.0

Bromine binding site 6 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ F:Br29 b:55.1 occ:0.65 BR F:BF729 0.0 55.1 0.7 CZ F:BF729 1.9 59.2 1.0 CE2 F:BF729 2.8 61.7 1.0 CE1 F:BF729 2.9 58.4 1.0 CB2 G:AIB23 4.0 32.7 1.0 C4 F:PEG101 4.0 71.0 1.0 CD2 F:BF729 4.1 60.7 1.0 CD1 F:BF729 4.1 58.2 1.0 CB1 G:AIB26 4.2 36.6 1.0 CG F:BF729 4.7 58.1 1.0 O G:AIB23 4.8 36.0 1.0 O4 F:PEG101 4.9 64.0 1.0 CB1 G:AIB23 4.9 34.1 1.0 C3 F:PEG101 5.0 75.5 1.0 CA G:AIB23 5.0 33.1 1.0

Bromine binding site 7 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ G:Br29 b:36.0 occ:0.75 BR G:BF729 0.0 36.0 0.8 CZ G:BF729 1.9 41.4 1.0 CE2 G:BF729 2.9 37.4 1.0 CE1 G:BF729 2.9 40.6 1.0 CD2 G:BF729 4.1 36.2 1.0 CD1 G:BF729 4.1 41.2 1.0 CG G:BF729 4.6 41.0 1.0

Bromine binding site 8 out of 8 in the Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Structure of Octameric Left-Handed 310-Helix Bundle: D-310HD within 5.0Å range: probe atom residue distance (Å) B Occ H:Br29 b:77.0 occ:1.00 BR H:BF729 0.0 77.0 1.0 CZ H:BF729 1.9 69.0 1.0 CE1 H:BF729 2.9 70.7 1.0 CE2 H:BF729 2.9 63.7 1.0 C6 A:PGE101 3.9 64.0 1.0 CD1 H:BF729 4.2 70.4 1.0 CD2 H:BF729 4.2 60.2 1.0 C5 A:PGE101 4.4 60.1 1.0 O4 A:PGE101 4.5 71.6 1.0 CG H:BF729 4.7 62.8 1.0

P.Kumar, N.G.Paterson, J.Clayden, D.N.Woolfson. De Novo Design of Discrete, Stable 3 10 -Helix Peptide Assemblies. Nature V. 607 387 2022.
ISSN: ESSN 1476-4687
PubMed: 35732733
DOI: 10.1038/S41586-022-04868-X