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Bromine in PDB 5lft: Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes

Protein crystallography data

The structure of Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes, PDB code: 5lft was solved by A.M.Doolan, M.L.Rennie, P.B.Crowley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.02 / 1.25
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.746, 38.045, 89.650, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 23.9

Other elements in 5lft:

The structure of Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes also contains other interesting chemical elements:

Iron (Fe) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes (pdb code 5lft). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes, PDB code: 5lft:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in 5lft

Go back to Bromine Binding Sites List in 5lft
Bromine binding site 1 out of 5 in the Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br202

b:24.3
occ:0.20
 BR1 A:6VB206 2.1 12.1 0.4
C1 A:6VB205 2.1 25.3 0.7
C A:6VB205 2.2 26.5 0.7
C24 A:6VB205 2.3 27.9 0.7
C21 A:6VB205 2.3 24.5 0.7
C23 A:6VB205 2.4 25.7 0.7
C22 A:6VB205 2.5 25.5 0.7
O A:6VB205 3.1 25.6 0.7
C2 A:6VB205 3.2 23.9 0.7
C3 A:6VB205 3.2 23.3 0.7
C17 A:6VB206 3.2 15.7 0.6
C18 A:6VB206 3.4 19.5 0.6
C20 A:6VB205 3.5 25.3 0.7
C19 A:6VB205 3.6 22.0 0.7
C4 A:6VB205 3.6 25.8 0.7
C27 A:6VB205 3.6 24.2 0.7
S A:6VB205 3.7 37.5 0.7
CE A:LYS89 3.9 21.9 1.0
C25 A:6VB205 4.0 16.4 0.7
O12 A:6VB205 4.0 23.5 0.7
O1 A:6VB205 4.1 27.7 0.7
C18 A:6VB205 4.1 21.5 0.7
O3 A:6VB205 4.1 25.6 0.7
O4 A:6VB205 4.2 20.9 0.7
C5 A:6VB205 4.4 18.9 0.7
C7 A:6VB205 4.4 20.1 0.7
C16 A:6VB206 4.5 19.4 0.6
C6 A:6VB205 4.7 25.1 0.7
CD A:LYS89 4.7 21.5 1.0
C19 A:6VB206 4.7 15.2 0.6
C15 A:6VB205 4.8 19.5 0.7
C17 A:6VB205 4.9 18.3 0.7
NZ A:LYS89 4.9 21.2 1.0
O2 A:6VB205 5.0 34.0 0.7
C26 A:6VB205 5.0 18.2 0.7

Bromine binding site 2 out of 5 in 5lft

Go back to Bromine Binding Sites List in 5lft
Bromine binding site 2 out of 5 in the Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br203

b:26.5
occ:0.25
 BR1 A:6VB205 1.9 20.9 0.5
C26 A:6VB206 2.2 27.6 0.6
C13 A:6VB206 2.5 26.4 0.6
C9 A:6VB206 2.5 26.7 0.6
O8 A:6VB206 2.9 28.1 0.6
C10 A:6VB206 2.9 28.7 0.6
C12 A:6VB206 2.9 27.7 0.6
C27 A:6VB206 3.1 23.4 0.6
C7 A:6VB206 3.1 23.5 0.6
C11 A:6VB206 3.1 28.1 0.6
C17 A:6VB205 3.1 18.3 0.7
C25 A:6VB206 3.2 21.0 0.6
O4 A:6VB206 3.2 20.2 0.6
C15 A:6VB206 3.2 22.9 0.6
O12 A:6VB206 3.3 26.4 0.6
C8 A:6VB206 3.4 25.4 0.6
C14 A:6VB206 3.4 27.1 0.6
C16 A:6VB205 3.4 23.0 0.7
O A:6VB206 3.7 22.5 0.6
C3 A:6VB206 3.7 20.6 0.6
C6 A:6VB206 3.7 22.7 0.6
C A:6VB206 3.8 19.8 0.6
C19 A:6VB206 3.9 15.2 0.6
C16 A:6VB206 4.0 19.4 0.6
C1 A:6VB206 4.2 21.6 0.6
C4 A:6VB206 4.3 20.8 0.6
C5 A:6VB206 4.3 20.5 0.6
C21 A:6VB206 4.3 21.5 0.6
C18 A:6VB205 4.4 21.5 0.7
S2 A:6VB206 4.4 34.1 0.6
C2 A:6VB206 4.5 19.0 0.6
O11 A:6VB206 4.5 27.0 0.6
C18 A:6VB206 4.6 19.5 0.6
C17 A:6VB206 4.6 15.7 0.6
C20 A:6VB206 4.6 20.4 0.6
C15 A:6VB205 4.8 19.5 0.7
C24 A:6VB206 5.0 20.5 0.6

Bromine binding site 3 out of 5 in 5lft

Go back to Bromine Binding Sites List in 5lft
Bromine binding site 3 out of 5 in the Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br204

b:16.3
occ:0.70
 BR1 A:6VB204 0.0 16.3 0.7
C17 A:6VB204 1.9 16.6 1.0
C18 A:6VB204 2.8 15.4 1.0
C16 A:6VB204 2.9 17.1 1.0
O A:LYS86 3.5 14.4 1.0
O A:HOH479 3.9 18.0 0.4
C A:LYS86 4.0 15.3 1.0
O A:HOH376 4.1 21.2 1.0
C19 A:6VB204 4.1 14.7 1.0
CB A:LYS86 4.1 14.4 1.0
C15 A:6VB204 4.2 18.3 1.0
CA A:LYS87 4.3 15.1 1.0
N A:LYS87 4.4 14.3 1.0
CG A:LYS87 4.4 20.4 1.0
C25 A:6VB204 4.6 15.9 1.0
CA A:LYS86 4.7 13.8 1.0
CB A:LYS87 5.0 18.3 1.0

Bromine binding site 4 out of 5 in 5lft

Go back to Bromine Binding Sites List in 5lft
Bromine binding site 4 out of 5 in the Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br205

b:20.9
occ:0.45
 BR1 A:6VB205 0.0 20.9 0.5
C17 A:6VB205 1.9 18.3 0.7
BR A:BR203 1.9 26.5 0.2
C18 A:6VB205 2.8 21.5 0.7
C16 A:6VB205 2.9 23.0 0.7
C A:6VB206 3.3 19.8 0.6
C21 A:6VB206 3.5 21.5 0.6
C1 A:6VB206 3.5 21.6 0.6
C25 A:6VB206 3.6 21.0 0.6
C19 A:6VB206 3.7 15.2 0.6
C22 A:6VB206 3.7 23.8 0.6
C3 A:6VB206 3.7 20.6 0.6
C24 A:6VB206 3.8 20.5 0.6
C27 A:6VB206 3.8 23.4 0.6
O A:6VB206 3.9 22.5 0.6
C23 A:6VB206 3.9 24.4 0.6
C15 A:6VB206 4.0 22.9 0.6
O4 A:6VB206 4.0 20.2 0.6
C4 A:6VB206 4.1 20.8 0.6
C18 A:6VB206 4.1 19.5 0.6
C19 A:6VB205 4.1 22.0 0.7
C26 A:6VB206 4.1 27.6 0.6
C13 A:6VB206 4.1 26.4 0.6
C15 A:6VB205 4.1 19.5 0.7
C7 A:6VB206 4.2 23.5 0.6
C20 A:6VB206 4.2 20.4 0.6
C2 A:6VB206 4.2 19.0 0.6
O12 A:6VB206 4.2 26.4 0.6
C9 A:6VB206 4.3 26.7 0.6
C12 A:6VB206 4.3 27.7 0.6
C16 A:6VB206 4.3 19.4 0.6
C5 A:6VB206 4.4 20.5 0.6
C17 A:6VB206 4.4 15.7 0.6
C6 A:6VB206 4.4 22.7 0.6
C10 A:6VB206 4.4 28.7 0.6
C11 A:6VB206 4.5 28.1 0.6
O8 A:6VB206 4.6 28.1 0.6
C25 A:6VB205 4.6 16.4 0.7
C14 A:6VB206 4.7 27.1 0.6
C8 A:6VB206 4.9 25.4 0.6
O1 A:6VB206 4.9 27.1 0.6
S A:6VB206 4.9 28.7 0.6

Bromine binding site 5 out of 5 in 5lft

Go back to Bromine Binding Sites List in 5lft
Bromine binding site 5 out of 5 in the Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Cytochrome C - Bromo-Trisulfonatocalix[4]Arene Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br206

b:12.1
occ:0.40
 BR1 A:6VB206 0.0 12.1 0.4
C17 A:6VB206 1.9 15.7 0.6
BR A:BR202 2.1 24.3 0.2
C16 A:6VB206 2.8 19.4 0.6
C18 A:6VB206 2.9 19.5 0.6
C27 A:6VB205 3.8 24.2 0.7
C25 A:6VB205 3.8 16.4 0.7
C26 A:6VB205 3.8 18.2 0.7
C A:6VB205 3.8 26.5 0.7
C9 A:6VB205 3.8 18.7 0.7
C7 A:6VB205 3.8 20.1 0.7
C13 A:6VB205 3.8 16.3 0.7
C3 A:6VB205 3.9 23.3 0.7
C19 A:6VB205 3.9 22.0 0.7
C21 A:6VB205 3.9 24.5 0.7
C10 A:6VB205 3.9 18.9 0.7
C15 A:6VB205 4.0 19.5 0.7
C1 A:6VB205 4.0 25.3 0.7
C12 A:6VB205 4.0 22.3 0.7
C11 A:6VB205 4.0 21.6 0.7
C6 A:6VB205 4.0 25.1 0.7
C4 A:6VB205 4.0 25.8 0.7
CE A:LYS89 4.1 21.9 1.0
C5 A:6VB205 4.1 18.9 0.7
O4 A:6VB205 4.1 20.9 0.7
C15 A:6VB206 4.1 22.9 0.6
C19 A:6VB206 4.2 15.2 0.6
O A:6VB205 4.2 25.6 0.7
C18 A:6VB205 4.3 21.5 0.7
C22 A:6VB205 4.3 25.5 0.7
C24 A:6VB205 4.3 27.9 0.7
O12 A:6VB205 4.3 23.5 0.7
C16 A:6VB205 4.3 23.0 0.7
O8 A:6VB205 4.4 18.9 0.7
O A:HOH388 4.4 26.5 1.0
C17 A:6VB205 4.4 18.3 0.7
O11 A:6VB205 4.4 26.9 0.7
C23 A:6VB205 4.4 25.7 0.7
C8 A:6VB205 4.5 20.5 0.7
C20 A:6VB205 4.5 25.3 0.7
C2 A:6VB205 4.6 23.9 0.7
C14 A:6VB205 4.6 19.8 0.7
O15 A:6VB205 4.6 25.7 0.7
C25 A:6VB206 4.7 21.0 0.6
NZ A:LYS89 4.7 21.2 1.0
O A:HOH317 4.7 30.9 1.0
S2 A:6VB205 4.9 30.1 0.7
CD A:LYS89 5.0 21.5 1.0

Reference:

A.M.Doolan, M.L.Rennie, P.B.Crowley. Protein Recognition By Functionalized Sulfonatocalix[4]Arenes. Chemistry V. 24 984 2018.
ISSN: ISSN 1521-3765
PubMed: 29125201
DOI: 10.1002/CHEM.201704931
Page generated: Thu Jul 11 00:10:07 2024

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