Bromine in PDB 7a1t: A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE.

The structure of A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE., PDB code: 7a1t was solved by G.G.Rhys, 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)	47.22 / 1.42
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	50.646, 129.687, 59.141, 90, 90, 90
R / Rfree (%)	14.9 / 19.3

The structure of A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. also contains other interesting chemical elements:

Cadmium

(Cd)

1 atom

The binding sites of Bromine atom in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. (pdb code 7a1t). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE., PDB code: 7a1t:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)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 Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br19 b:29.2 occ:1.00 BR A:4BF19 0.0 29.2 1.0 CZ A:4BF19 1.9 24.7 1.0 CE1 A:4BF19 2.8 26.7 1.0 CE2 A:4BF19 2.8 23.4 1.0 CD1 A:4BF19 4.1 24.3 1.0 CD2 A:4BF19 4.1 22.6 1.0 CG A:4BF19 4.7 20.3 1.0 OE2 A:GLU23 4.9 36.6 1.0

Bromine binding site 2 out of 7 in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)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 Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br19 b:34.0 occ:0.96 BR B:4BF19 0.0 34.0 1.0 CZ B:4BF19 1.9 26.1 1.0 CE2 B:4BF19 2.8 27.1 1.0 CE1 B:4BF19 2.8 27.7 1.0 OE2 B:GLU23 3.4 34.5 0.5 CH3 A:ACT103 3.9 55.0 1.0 CD B:GLU23 3.9 11.7 0.5 CD B:GLU23 4.0 28.9 0.5 CG B:GLU23 4.0 15.8 0.5 CG B:GLU23 4.0 25.4 0.5 CH3 A:ACT102 4.0 76.9 1.0 OE2 B:GLU23 4.0 9.8 0.5 CD2 B:4BF19 4.1 23.8 1.0 CD1 B:4BF19 4.1 24.7 1.0 CE A:LYS22 4.2 21.9 0.5 C A:ACT103 4.4 53.1 1.0 OE1 B:GLU23 4.5 19.5 0.5 C A:ACT102 4.6 78.8 1.0 O A:ACT103 4.6 61.2 1.0 OXT A:ACT102 4.6 54.5 1.0 CG B:4BF19 4.7 20.6 1.0 NZ A:LYS22 4.7 24.7 0.5 CD A:LYS22 4.9 20.7 0.5 OXT A:ACT103 5.0 61.5 1.0

Bromine binding site 3 out of 7 in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)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 Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ C:Br19 b:33.7 occ:0.97 BR C:4BF19 0.0 33.7 1.0 CZ C:4BF19 1.9 26.4 1.0 CE2 C:4BF19 2.8 26.0 1.0 CE1 C:4BF19 2.9 24.0 1.0 CD2 C:4BF19 4.1 21.8 1.0 CD1 C:4BF19 4.2 20.8 1.0 CG C:4BF19 4.6 18.5 1.0

Bromine binding site 4 out of 7 in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)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 Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ D:Br19 b:44.1 occ:0.50 BR D:4BF19 0.0 44.1 0.5 CZ D:4BF19 1.9 27.0 0.5 CE1 D:4BF19 2.8 27.8 0.5 CE2 D:4BF19 2.8 22.5 0.5 OE2 D:GLU23 3.9 46.0 1.0 CD1 D:4BF19 4.1 24.0 0.5 CD2 D:4BF19 4.1 22.6 0.5 O D:HOH213 4.1 47.6 0.5 O D:HOH203 4.3 54.5 1.0 CD D:GLU23 4.5 41.2 1.0 CG D:GLU23 4.6 35.2 1.0 CG D:4BF19 4.6 22.4 0.5 O D:HOH210 4.9 56.4 1.0

Bromine binding site 5 out of 7 in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)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 Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ D:Br19 b:38.2 occ:0.50 BR D:4BF19 0.0 38.2 0.5 CZ D:4BF19 1.9 30.2 0.5 CE1 D:4BF19 2.8 30.7 0.5 CE2 D:4BF19 2.9 24.4 0.5 CD2 D:4BF19 4.1 27.2 0.5 CD1 D:4BF19 4.1 28.3 0.5 O D:HOH211 4.2 88.7 1.0 CG D:LYS15 4.2 45.1 1.0 CE D:LYS15 4.3 57.6 1.0 CG D:4BF19 4.7 22.7 0.5 CD D:LYS15 4.8 51.5 1.0

Bromine binding site 6 out of 7 in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ E:Br19 b:27.6 occ:1.00 BR E:4BF19 0.0 27.6 1.0 CZ E:4BF19 1.9 23.5 1.0 CE2 E:4BF19 2.8 23.5 1.0 CE1 E:4BF19 2.8 23.8 1.0 CD E:GLU23 4.0 23.5 1.0 CG E:GLU23 4.0 21.8 1.0 OE2 E:GLU23 4.1 27.9 1.0 CD2 E:4BF19 4.1 20.2 1.0 CD1 E:4BF19 4.1 22.4 1.0 OE1 E:GLU23 4.4 27.7 1.0 CG E:4BF19 4.6 20.0 1.0

Bromine binding site 7 out of 7 in the A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of A Collapsed Hexameric State of A De Novo Coiled-Coil Assembly: Cc- TYPE2-(Gglaid)4-W19BRPHE. within 5.0Å range: probe atom residue distance (Å) B Occ F:Br19 b:24.6 occ:0.99 BR F:4BF19 0.0 24.6 1.0 CZ F:4BF19 1.9 21.1 1.0 CE1 F:4BF19 2.8 21.5 1.0 CE2 F:4BF19 2.8 25.1 1.0 CG F:GLU23 4.1 21.1 1.0 CD2 F:4BF19 4.1 19.1 1.0 CD1 F:4BF19 4.1 18.3 1.0 CD F:GLU23 4.3 27.3 1.0 CE E:LYS22 4.5 25.3 1.0 O E:HOH213 4.6 35.0 1.0 CG F:4BF19 4.7 18.9 1.0 OE2 F:GLU23 4.7 29.2 1.0 OE1 F:GLU23 4.7 31.5 1.0

W.M.Dawson, F.J.O.Martin, G.G.Rhys, K.L.Shelley, R.L.Brady, D.N.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