Bromine in PDB 7bas: A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE.

The structure of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE., PDB code: 7bas was solved by F.J.O.Martin, W.M.Dawson, K.Shelley, 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)	39.65 / 1.10
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.56, 54.647, 57.528, 90, 90, 90
R / Rfree (%)	18.1 / 21.2

The binding sites of Bromine atom in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE. (pdb code 7bas). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE., PDB code: 7bas:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br19 b:17.0 occ:1.00 BR A:4BF19 0.0 17.0 1.0 CZ A:4BF19 1.9 12.8 1.0 CE1 A:4BF19 2.8 13.3 1.0 CE2 A:4BF19 2.8 12.6 1.0 CD A:GLU23 3.9 14.3 1.0 CG A:GLU23 3.9 12.4 1.0 CD1 A:4BF19 4.1 11.4 1.0 OE2 A:GLU23 4.1 18.1 1.0 CD2 A:4BF19 4.1 11.8 1.0 OE1 A:GLU23 4.2 18.5 1.0 CG A:4BF19 4.6 10.7 1.0

Bromine binding site 2 out of 5 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br19 b:44.8 occ:1.00 BR B:4BF19 0.0 44.8 1.0 CZ B:4BF19 1.9 26.8 1.0 CE1 B:4BF19 2.8 21.7 1.0 CE2 B:4BF19 2.8 23.3 1.0 CD1 B:4BF19 4.1 17.9 1.0 CD2 B:4BF19 4.1 19.2 1.0 OE2 B:GLU23 4.1 27.1 1.0 CG B:4BF19 4.6 15.8 1.0 CD B:GLU23 4.6 19.8 1.0 CG B:GLU23 4.7 15.6 1.0 O B:HOH133 4.9 39.2 1.0

Bromine binding site 3 out of 5 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ C:Br19 b:15.5 occ:1.00 BR C:4BF19 0.0 15.5 1.0 CZ C:4BF19 1.9 14.1 1.0 CE1 C:4BF19 2.8 12.7 1.0 CE2 C:4BF19 2.9 13.7 1.0 OE2 C:GLU23 4.1 16.8 1.0 CD1 C:4BF19 4.1 11.7 1.0 CD2 C:4BF19 4.2 12.5 1.0 CG C:4BF19 4.7 11.2 1.0 CD C:GLU23 4.8 13.2 1.0 CG C:GLU23 4.9 11.8 1.0 O C:HOH109 4.9 18.4 1.0

Bromine binding site 4 out of 5 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ D:Br19 b:19.6 occ:1.00 BR D:4BF19 0.0 19.6 1.0 CZ D:4BF19 1.9 14.9 1.0 CE1 D:4BF19 2.8 13.6 1.0 CE2 D:4BF19 2.8 15.1 1.0 CD D:GLU23 4.0 24.7 1.0 OE2 D:GLU23 4.1 30.2 1.0 CD1 D:4BF19 4.1 12.8 1.0 CD2 D:4BF19 4.1 14.0 1.0 CG D:GLU23 4.2 19.1 1.0 OE1 D:GLU23 4.3 30.5 1.0 CG D:4BF19 4.6 12.5 1.0 O A:HOH136 4.9 33.2 1.0

Bromine binding site 5 out of 5 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ E:Br19 b:54.1 occ:1.00 BR E:4BF19 0.0 54.1 1.0 CZ E:4BF19 1.9 34.5 1.0 CE2 E:4BF19 2.8 30.3 1.0 CE1 E:4BF19 2.8 26.5 1.0 CD2 E:4BF19 4.1 22.1 1.0 CD1 E:4BF19 4.1 19.7 1.0 OE2 E:GLU23 4.5 20.4 0.5 CG E:4BF19 4.6 16.1 1.0

W.M.Dawson, F.J.Martin, G.R.Rhys, K.L.Shelley, R.L.Brady, D.Woolfson. Coiled Coils 9-to-5: Rational De Novo Design of Alpha-Helical Barrels with Tunable Oligomeric States Chem Sci 2021.
ISSN: ESSN 2041-6539
DOI: 10.1039/D1SC00460C