Bromine in PDB 7boa: A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).

The structure of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe)., PDB code: 7boa was solved by G.G.Rhys, F.J.O.Martin, R.L.Brady, D.N.Woolfson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.45 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.707, 75.608, 88.123, 90, 90, 90
R / Rfree (%)	22.1 / 25.4

The binding sites of Bromine atom in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). (pdb code 7boa). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe)., PDB code: 7boa:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ A:Br19 b:40.0 occ:1.00 BR A:4BF19 0.0 40.0 1.0 CZ A:4BF19 1.9 28.9 1.0 CE2 A:4BF19 2.8 30.7 1.0 CE1 A:4BF19 2.8 29.2 1.0 CE A:LYS15 3.9 46.8 1.0 CB A:LYS15 3.9 27.8 1.0 CD2 A:4BF19 4.1 28.7 1.0 CD1 A:4BF19 4.1 30.7 1.0 CG A:LYS15 4.4 34.6 1.0 O A:HOH108 4.5 43.5 1.0 CE A:LYS12 4.6 42.7 1.0 CG A:4BF19 4.7 30.3 1.0 CD A:LYS15 4.8 42.3 1.0 NZ A:LYS15 5.0 51.0 1.0

Bromine binding site 2 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ B:Br19 b:43.2 occ:1.00 BR B:4BF19 0.0 43.2 1.0 CZ B:4BF19 1.9 35.3 1.0 CE2 B:4BF19 2.8 33.3 1.0 CE1 B:4BF19 2.8 33.1 1.0 CB E:4BF19 3.4 35.9 1.0 O E:LYS15 3.5 25.0 1.0 CE B:LYS15 3.8 46.2 1.0 C E:LYS15 3.9 24.3 1.0 O E:HOH115 3.9 33.8 1.0 CG E:4BF19 3.9 34.8 1.0 CB B:LYS15 4.1 32.0 1.0 CD2 B:4BF19 4.1 32.2 1.0 CD1 B:4BF19 4.1 34.1 1.0 CA E:GLU16 4.1 27.4 1.0 N E:GLU16 4.2 25.1 1.0 O B:HOH103 4.2 44.5 1.0 CB E:LYS15 4.3 32.6 1.0 CD2 E:4BF19 4.5 41.9 1.0 OE1 E:GLU16 4.5 34.6 1.0 CD1 E:4BF19 4.5 38.1 1.0 CG B:LYS15 4.6 36.2 1.0 CG B:4BF19 4.6 31.5 1.0 CD E:GLU16 4.7 33.8 1.0 CA E:LYS15 4.7 28.5 1.0 NZ B:LYS15 4.8 48.1 1.0 CA E:4BF19 4.8 32.2 1.0 CE B:LYS12 4.8 43.2 1.0 CD B:LYS15 4.8 40.9 1.0 N E:4BF19 5.0 32.1 1.0

Bromine binding site 3 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ C:Br19 b:45.7 occ:1.00 BR C:4BF19 0.0 45.7 1.0 CZ C:4BF19 1.9 33.3 1.0 CE1 C:4BF19 2.8 34.4 1.0 CE2 C:4BF19 2.8 34.3 1.0 CE C:LYS15 3.7 49.4 1.0 CD1 C:4BF19 4.1 33.8 1.0 CD2 C:4BF19 4.1 33.2 1.0 CB C:LYS15 4.2 33.5 1.0 O C:HOH119 4.3 45.6 1.0 NZ C:LYS15 4.6 52.8 1.0 CG C:4BF19 4.6 30.8 1.0 CG C:LYS15 4.7 39.6 1.0 CD C:LYS15 4.8 44.9 1.0

Bromine binding site 4 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ D:Br19 b:37.9 occ:1.00 BR D:4BF19 0.0 37.9 1.0 CZ D:4BF19 1.9 34.8 1.0 CE1 D:4BF19 2.8 32.8 1.0 CE2 D:4BF19 2.8 33.7 1.0 CD D:GLU23 3.6 38.9 1.0 OE1 D:GLU23 3.7 39.5 1.0 CG D:GLU23 3.9 30.9 1.0 OE2 D:GLU23 3.9 45.7 1.0 CD1 D:4BF19 4.1 30.2 1.0 CD2 D:4BF19 4.1 31.5 1.0 CG D:4BF19 4.6 27.5 1.0

Bromine binding site 5 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ E:Br19 b:57.9 occ:1.00 BR E:4BF19 0.0 57.9 1.0 CZ E:4BF19 1.9 44.6 1.0 CE1 E:4BF19 2.8 42.2 1.0 CE2 E:4BF19 2.8 42.1 1.0 N B:LYS12 3.8 30.5 1.0 CB B:ALA11 3.8 30.9 1.0 OE2 E:GLU23 3.8 54.4 1.0 C B:ALA11 3.9 29.9 1.0 CD E:GLU23 3.9 50.4 1.0 O A:HOH141 3.9 59.8 1.0 OE1 E:GLU23 4.0 62.5 1.0 CA B:LYS12 4.0 31.1 1.0 CD1 E:4BF19 4.1 38.1 1.0 O B:ALA11 4.1 29.1 1.0 CD2 E:4BF19 4.1 41.9 1.0 O B:HOH137 4.3 47.9 1.0 O B:LYS8 4.4 30.5 1.0 CA B:ALA11 4.5 28.0 1.0 CB B:LYS12 4.5 32.6 1.0 O B:HOH115 4.5 31.0 1.0 CG E:GLU23 4.6 38.3 1.0 CG B:LYS15 4.6 36.2 1.0 CG E:4BF19 4.6 34.8 1.0 CD B:LYS12 4.8 39.5 1.0

Bromine binding site 6 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ F:Br19 b:39.7 occ:1.00 BR F:4BF19 0.0 39.7 1.0 CZ F:4BF19 1.9 32.4 1.0 CE1 F:4BF19 2.8 31.0 1.0 CE2 F:4BF19 2.8 30.1 1.0 OE1 F:GLU23 3.4 42.6 0.5 CD F:GLU23 3.9 39.2 0.5 CD F:GLU23 4.0 28.4 0.5 CG F:GLU23 4.0 25.2 0.5 OE2 F:GLU23 4.0 40.7 0.5 CD1 F:4BF19 4.1 29.5 1.0 CD2 F:4BF19 4.1 29.9 1.0 OE1 F:GLU23 4.2 29.4 0.5 OE2 F:GLU23 4.3 27.0 0.5 CG F:4BF19 4.6 26.3 1.0 O F:HOH101 4.7 47.7 1.0

Bromine binding site 7 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ G:Br19 b:53.9 occ:1.00 BR G:4BF19 0.0 53.9 1.0 CZ G:4BF19 1.9 43.8 1.0 CE1 G:4BF19 2.8 44.2 1.0 CE2 G:4BF19 2.9 42.2 1.0 OE2 G:GLU23 3.3 45.9 0.5 OE2 G:GLU23 3.9 37.5 0.5 CD G:GLU23 4.0 37.5 0.5 O G:HOH131 4.0 38.1 1.0 CD1 G:4BF19 4.1 38.2 1.0 CD G:GLU23 4.1 38.0 0.5 CD2 G:4BF19 4.1 40.8 1.0 OE1 G:GLU23 4.3 41.9 0.5 O G:HOH138 4.3 56.2 1.0 CG G:GLU23 4.4 33.4 0.5 CG G:GLU23 4.6 35.1 0.5 CG G:4BF19 4.6 34.9 1.0 OE1 G:GLU23 5.0 42.0 0.5

Bromine binding site 8 out of 8 in the A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of A Hexameric De Novo Coiled-Coil Assembly: Cc-TYPE2-(Yafd)4-W19(Brphe). within 5.0Å range: probe atom residue distance (Å) B Occ H:Br19 b:55.4 occ:1.00 BR H:4BF19 0.0 55.4 1.0 CZ H:4BF19 1.9 47.7 1.0 CE1 H:4BF19 2.8 42.3 1.0 CE2 H:4BF19 2.8 45.0 1.0 CD H:GLU23 3.7 41.9 0.5 OE2 H:GLU23 3.7 43.2 0.5 OE1 H:GLU23 3.8 47.3 0.5 OE1 H:GLU23 3.9 48.0 0.5 CD H:GLU23 4.0 47.0 0.5 CD1 H:4BF19 4.1 38.1 1.0 CD2 H:4BF19 4.1 42.6 1.0 O H:HOH112 4.2 58.9 1.0 CG H:GLU23 4.3 42.0 0.5 CG H:GLU23 4.3 37.7 0.5 OE2 H:GLU23 4.4 52.5 0.5 CG H:4BF19 4.6 36.7 1.0

G.G.Rhys, W.M.Dawson, J.L.Beesley, F.J.O.Martin, R.L.Brady, A.R.Thomson, D.N.Woolfson. How Coiled-Coil Assemblies Accommodate Multiple Aromatic Residues. Biomacromolecules V. 22 2010 2021.
ISSN: ESSN 1526-4602
PubMed: 33881308
DOI: 10.1021/ACS.BIOMAC.1C00131