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

Protein crystallography data

The structure of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE., PDB code: 7bau 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) 40.60 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 40.597, 53.446, 56.156, 90, 90, 90
R / Rfree (%) 17.7 / 22.6

Bromine Binding Sites:

The binding sites of Bromine atom in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE. (pdb code 7bau). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 10 binding sites of Bromine where determined in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE., PDB code: 7bau:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 7bau

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Bromine binding site 1 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)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-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br19

b:48.9
occ:1.00
 BR A:4BF19 0.0 48.9 1.0
CZ A:4BF19 1.9 33.6 1.0
CE2 A:4BF19 2.8 27.8 1.0
CE1 A:4BF19 2.8 30.9 1.0
CD2 A:4BF19 4.1 23.7 1.0
CD1 A:4BF19 4.1 26.5 1.0
OE2 A:GLU23 4.3 39.0 1.0
CD A:GLU23 4.3 34.1 1.0
CG A:GLU23 4.6 27.9 1.0
CG A:4BF19 4.7 22.1 1.0
OE1 A:GLU23 4.7 39.7 1.0

Bromine binding site 2 out of 10 in 7bau

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Bromine binding site 2 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)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-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br19

b:26.7
occ:1.00
 BR B:4BF19 0.0 26.7 1.0
CZ B:4BF19 1.9 20.5 1.0
CE1 B:4BF19 2.8 19.9 1.0
CE2 B:4BF19 2.8 20.4 1.0
CG J:LYS22 3.6 20.1 1.0
N J:GLU23 3.8 13.0 1.0
C J:LYS22 3.8 13.2 1.0
CD J:LYS22 3.8 23.2 1.0
O J:LYS22 3.8 16.3 1.0
CE2 J:4BF19 3.9 18.5 1.0
CA J:GLU23 3.9 14.4 1.0
CB J:LYS22 3.9 16.3 1.0
CG B:GLU23 4.0 15.8 1.0
CD B:GLU23 4.0 19.8 1.0
CD1 B:4BF19 4.1 17.8 1.0
CG J:GLU23 4.1 21.3 1.0
CD2 B:4BF19 4.1 19.0 1.0
CE J:LYS22 4.3 27.2 1.0
OE1 B:GLU23 4.3 24.6 1.0
CZ J:4BF19 4.3 19.5 1.0
CB J:GLN26 4.3 18.1 1.0
OE2 B:GLU23 4.4 26.9 1.0
BR J:4BF19 4.4 25.3 1.0
CA J:LYS22 4.5 13.4 1.0
CB J:GLU23 4.6 16.8 1.0
CD2 J:4BF19 4.6 16.9 1.0
CG B:4BF19 4.6 17.2 1.0
O J:HOH115 4.8 29.3 1.0
O J:4BF19 4.8 12.7 1.0
CG J:GLN26 4.8 20.6 1.0

Bromine binding site 3 out of 10 in 7bau

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Bromine binding site 3 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)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-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br19

b:31.6
occ:1.00
 BR C:4BF19 0.0 31.6 1.0
CZ C:4BF19 1.9 27.3 1.0
CE2 C:4BF19 2.8 30.9 1.0
CE1 C:4BF19 2.9 23.0 1.0
O C:HOH102 3.9 24.9 1.0
CD2 C:4BF19 4.1 29.6 1.0
CD1 C:4BF19 4.2 21.0 1.0
O C:HOH119 4.2 26.1 1.0
CG C:4BF19 4.7 20.5 1.0
O C:HOH107 4.8 28.6 1.0
OE2 C:GLU23 4.8 29.9 1.0

Bromine binding site 4 out of 10 in 7bau

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Bromine binding site 4 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)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-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br19

b:30.8
occ:1.00
 BR D:4BF19 0.0 30.8 1.0
CZ D:4BF19 1.9 26.3 1.0
CE1 D:4BF19 2.9 22.6 1.0
CE2 D:4BF19 2.9 26.8 1.0
O D:HOH104 3.8 28.9 1.0
O D:HOH109 3.9 43.6 1.0
CD1 D:4BF19 4.2 20.4 1.0
CD2 D:4BF19 4.2 24.2 1.0
O D:HOH110 4.4 30.0 1.0
CG D:4BF19 4.7 19.5 1.0

Bromine binding site 5 out of 10 in 7bau

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Bromine binding site 5 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)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-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br19

b:26.0
occ:1.00
 BR E:4BF19 0.0 26.0 1.0
CZ E:4BF19 1.9 20.3 1.0
CE2 E:4BF19 2.8 18.5 1.0
CE1 E:4BF19 2.9 20.4 1.0
CD2 E:4BF19 4.1 16.2 1.0
CD1 E:4BF19 4.2 17.5 1.0
OE2 E:GLU23 4.3 39.0 1.0
CG E:GLU23 4.4 22.7 1.0
CD E:GLU23 4.6 27.9 1.0
CG E:4BF19 4.7 15.5 1.0

Bromine binding site 6 out of 10 in 7bau

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Bromine binding site 6 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)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 De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br19

b:32.9
occ:1.00
 BR F:4BF19 0.0 32.9 1.0
CZ F:4BF19 1.9 31.1 1.0
CE2 F:4BF19 2.8 34.0 1.0
CE1 F:4BF19 2.9 26.9 1.0
O F:HOH105 3.9 26.2 1.0
CD2 F:4BF19 4.1 32.5 1.0
CD1 F:4BF19 4.2 24.1 1.0
CG F:4BF19 4.7 21.4 1.0
OE2 F:GLU23 4.9 30.2 1.0

Bromine binding site 7 out of 10 in 7bau

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Bromine binding site 7 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)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 De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br19

b:27.5
occ:1.00
 BR G:4BF19 0.0 27.5 1.0
CZ G:4BF19 1.9 21.5 1.0
CE1 G:4BF19 2.8 20.0 1.0
CE2 G:4BF19 2.8 20.9 1.0
CG G:GLU23 4.0 17.0 1.0
CD G:GLU23 4.0 20.6 1.0
CD1 G:4BF19 4.1 17.2 1.0
CD2 G:4BF19 4.1 18.6 1.0
OE1 G:GLU23 4.3 23.6 1.0
OE2 G:GLU23 4.4 26.7 1.0
CG G:4BF19 4.6 15.3 1.0

Bromine binding site 8 out of 10 in 7bau

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Bromine binding site 8 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br19

b:48.5
occ:1.00
 BR H:4BF19 0.0 48.5 1.0
CZ H:4BF19 1.9 30.9 1.0
CE1 H:4BF19 2.8 26.0 1.0
CE2 H:4BF19 2.9 29.9 1.0
CD1 H:4BF19 4.1 22.8 1.0
CD2 H:4BF19 4.1 25.3 1.0
OE2 H:GLU23 4.3 35.2 1.0
CD H:GLU23 4.3 32.8 1.0
CG H:GLU23 4.6 27.8 1.0
OE1 H:GLU23 4.7 37.9 1.0
CG H:4BF19 4.7 21.1 1.0

Bromine binding site 9 out of 10 in 7bau

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Bromine binding site 9 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Br19

b:30.9
occ:1.00
 BR I:4BF19 0.0 30.9 1.0
CZ I:4BF19 1.9 26.4 1.0
CE1 I:4BF19 2.9 22.6 1.0
CE2 I:4BF19 2.9 27.0 1.0
O I:HOH107 3.9 29.0 1.0
CD1 I:4BF19 4.2 20.8 1.0
CD2 I:4BF19 4.2 24.4 1.0
O J:HOH108 4.4 38.6 1.0
O I:HOH115 4.5 29.3 1.0
CG I:4BF19 4.7 18.6 1.0

Bromine binding site 10 out of 10 in 7bau

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Bromine binding site 10 out of 10 in the A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of A De Novo Pentameric Coiled-Coil Assembly: Cc-TYPE2-(Tgiaid)4- W19BRPHE. within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Br19

b:25.3
occ:1.00
 BR J:4BF19 0.0 25.3 1.0
CZ J:4BF19 1.9 19.5 1.0
CE1 J:4BF19 2.9 19.6 1.0
CE2 J:4BF19 2.9 18.5 1.0
CB A:ALA25 3.8 18.0 1.0
CG B:GLU23 3.9 15.8 1.0
CE1 B:4BF19 3.9 19.9 1.0
CB B:GLU23 4.0 15.2 1.0
CD1 J:4BF19 4.2 18.0 1.0
CD2 J:4BF19 4.2 16.9 1.0
CG2 B:THR20 4.2 14.9 1.0
OE2 J:GLU23 4.2 36.9 1.0
OG1 B:THR20 4.4 15.6 1.0
BR B:4BF19 4.4 26.7 1.0
CA B:THR20 4.4 12.4 1.0
CG J:GLU23 4.4 21.3 1.0
CZ B:4BF19 4.5 20.5 1.0
CB B:THR20 4.6 13.8 1.0
CD J:GLU23 4.6 25.9 1.0
CG J:4BF19 4.7 15.4 1.0
CD1 B:4BF19 4.7 17.8 1.0
O B:THR20 4.9 12.9 1.0
CD A:LYS29 4.9 36.8 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: Thu Jul 11 03:34:16 2024

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