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Bromine in PDB 3onb: Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose

Enzymatic activity of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose

All present enzymatic activity of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose:
1.1.1.21;

Protein crystallography data

The structure of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose, PDB code: 3onb was solved by C.Koch, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.080, 66.510, 47.140, 90.00, 92.39, 90.00
R / Rfree (%) 11.7 / 17.5

Other elements in 3onb:

The structure of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose (pdb code 3onb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose, PDB code: 3onb:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 3onb

Go back to Bromine Binding Sites List in 3onb
Bromine binding site 1 out of 2 in the Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br600

b:18.1
occ:0.52
BR8 A:LDT600 0.0 18.1 0.5
C25 A:LDT600 1.8 14.8 1.0
BR A:BR700 2.2 15.5 0.5
C28 A:LDT600 2.7 14.5 1.0
C29 A:LDT600 2.9 11.2 1.0
CB A:ALA113 3.8 18.5 1.0
CZ A:PHE115 3.9 12.4 1.0
CB A:TRP111 3.9 11.2 1.0
CB A:CYS303 4.0 17.4 1.0
CE3 A:TRP111 4.0 10.6 1.0
C27 A:LDT600 4.0 12.6 1.0
CE1 A:PHE115 4.1 13.0 1.0
CG A:TRP111 4.2 11.4 1.0
CD2 A:TRP111 4.2 11.1 1.0
SG A:CYS303 4.2 19.1 1.0
C26 A:LDT600 4.2 11.8 1.0
CD1 A:TYR309 4.4 16.8 1.0
C24 A:LDT600 4.6 12.7 1.0
SG A:CYS80 4.8 12.4 1.0
CE1 A:TYR309 4.8 16.2 1.0
CZ3 A:TRP111 4.9 12.9 1.0
N A:ALA113 4.9 13.0 1.0
CA A:ALA113 5.0 14.2 1.0

Bromine binding site 2 out of 2 in 3onb

Go back to Bromine Binding Sites List in 3onb
Bromine binding site 2 out of 2 in the Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Extensive Radiation Dose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br700

b:15.5
occ:0.48
BR8 A:LDT600 2.2 18.1 0.5
CB A:ALA113 3.2 18.5 1.0
CD A:PRO310 3.4 14.2 1.0
N A:ALA113 3.5 13.0 1.0
C25 A:LDT600 3.7 14.8 1.0
CB A:TRP111 3.8 11.2 1.0
CE3 A:TRP111 3.9 10.6 1.0
CA A:TYR309 3.9 16.2 1.0
CD A:PRO112 3.9 13.1 1.0
CA A:ALA113 4.0 14.2 1.0
CG A:PRO112 4.0 15.3 1.0
O A:ASP308 4.0 15.3 1.0
C28 A:LDT600 4.1 14.5 1.0
N A:PRO112 4.2 10.4 1.0
CD1 A:TYR309 4.3 16.8 1.0
N A:TYR309 4.4 14.4 1.0
CG A:PRO310 4.4 12.6 1.0
CD2 A:TRP111 4.4 11.1 1.0
C A:ASP308 4.5 14.0 1.0
CG A:TRP111 4.5 11.4 1.0
N A:PRO310 4.5 14.2 1.0
C A:PRO112 4.6 13.4 1.0
C A:TRP111 4.6 10.9 1.0
C A:TYR309 4.7 14.5 1.0
CA A:TRP111 4.7 10.6 1.0
CB A:TYR309 4.7 17.1 1.0
CZ3 A:TRP111 4.8 12.9 1.0
CA A:PRO112 4.8 11.3 1.0
C29 A:LDT600 4.8 11.2 1.0
CB A:PRO112 4.9 15.1 1.0
CG A:TYR309 4.9 15.4 1.0

Reference:

C.Koch, A.Heine, G.Klebe. Radiation Damage Reveals Promising Interaction Position J.Synchrotron Radiat. V. 18 782 2011.
ISSN: ISSN 0909-0495
PubMed: 21862860
DOI: 10.1107/S0909049511027920
Page generated: Sat Dec 12 02:14:24 2020

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