Bromine in PDB 7bav: 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: 7bav 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)	37.76 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.734, 51.831, 55.04, 90, 90, 90
R / Rfree (%)	18.6 / 21.4

The binding sites of Bromine atom in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tglaid)4- W19BRPHE. (pdb code 7bav). 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: 7bav:
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:102.5 occ:1.00 BR A:4BF19 0.0 102.5 1.0 CZ A:4BF19 1.9 32.2 1.0 CE2 A:4BF19 2.8 54.8 1.0 CE1 A:4BF19 2.8 34.8 1.0 CD1 A:4BF19 4.1 29.0 1.0 CD2 A:4BF19 4.1 33.3 1.0 CG A:4BF19 4.6 27.0 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:37.8 occ:1.00 BR B:4BF19 0.0 37.8 1.0 CZ B:4BF19 1.9 19.4 1.0 CE1 B:4BF19 2.7 25.5 1.0 CE2 B:4BF19 2.9 24.9 1.0 CD1 B:4BF19 4.0 23.1 1.0 CG B:GLU23 4.1 20.7 1.0 CD B:GLU23 4.1 33.9 1.0 CD2 B:4BF19 4.1 19.1 1.0 OE1 B:GLU23 4.4 37.2 1.0 OE2 B:GLU23 4.4 41.0 1.0 CG B:4BF19 4.6 16.5 1.0 NZ E:LYS22 4.9 38.9 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:42.0 occ:1.00 BR C:4BF19 0.0 42.0 1.0 CZ C:4BF19 1.9 20.6 1.0 CE1 C:4BF19 2.8 33.2 1.0 CE2 C:4BF19 2.9 31.5 1.0 OE2 C:GLU23 3.9 33.5 1.0 CD1 C:4BF19 4.1 30.1 1.0 CD2 C:4BF19 4.2 22.6 1.0 CG C:GLU23 4.3 20.7 1.0 CD C:GLU23 4.5 32.7 1.0 CG C:4BF19 4.7 19.8 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:31.4 occ:1.00 BR D:4BF19 0.0 31.4 1.0 CZ D:4BF19 1.9 20.8 1.0 CE2 D:4BF19 2.9 33.2 1.0 CE1 D:4BF19 2.9 21.1 1.0 OE2 D:GLU23 4.1 36.0 1.0 CD2 D:4BF19 4.2 24.0 1.0 CD1 D:4BF19 4.2 22.1 1.0 CG D:4BF19 4.7 17.7 1.0 CD D:GLU23 4.9 30.9 1.0 CG D:GLU23 4.9 22.8 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:54.0 occ:1.00 BR E:4BF19 0.0 54.0 1.0 CZ E:4BF19 1.9 22.0 1.0 CE1 E:4BF19 2.8 25.6 1.0 CE2 E:4BF19 2.9 34.2 1.0 OE2 E:GLU23 3.9 48.9 1.0 CD1 E:4BF19 4.1 24.0 1.0 CD2 E:4BF19 4.2 25.6 1.0 CD E:GLU23 4.5 46.6 1.0 CG E:GLU23 4.6 23.9 1.0 CG E:4BF19 4.7 22.3 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