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

Protein crystallography data

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

Bromine Binding Sites:

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 7bas

Go back to Bromine Binding Sites List in 7bas
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 7bas

Go back to Bromine Binding Sites List in 7bas
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 7bas

Go back to Bromine Binding Sites List in 7bas
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 7bas

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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 7bas

Go back to Bromine Binding Sites List in 7bas
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

Reference:

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
Page generated: Sat Jul 10 09:55:16 2021

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