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

Enzymatic activity of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Moderate 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 Moderate 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 Moderate Radiation Dose, PDB code: 3onc 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 / 1.06
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.250, 66.750, 47.260, 90.00, 92.41, 90.00
R / Rfree (%) 9.6 / 11.8

Other elements in 3onc:

The structure of Bond Breakage and Relocation of A Covalently Bound Bromine of IDD594 in A Complex with Har T113A Mutant After Moderate 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 Moderate Radiation Dose (pdb code 3onc). 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 Moderate Radiation Dose, PDB code: 3onc:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 3onc

Go back to Bromine Binding Sites List in 3onc
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 Moderate 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 Moderate Radiation Dose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br600

b:6.5
occ:0.73
BR8 A:LDT600 0.0 6.5 0.7
C25 A:LDT600 1.9 5.2 1.0
BR A:BR700 2.2 12.8 0.3
C28 A:LDT600 2.8 5.2 1.0
C29 A:LDT600 2.9 4.8 1.0
CB A:ALA113 3.8 6.2 1.0
CZ A:PHE115 3.9 4.8 1.0
CB A:CYS303 4.0 6.2 1.0
CB A:TRP111 4.0 3.4 1.0
CE3 A:TRP111 4.0 3.5 1.0
C27 A:LDT600 4.1 4.8 1.0
CE1 A:PHE115 4.1 4.6 1.0
SG A:CYS303 4.1 7.0 1.0
CG A:TRP111 4.1 3.0 1.0
CD2 A:TRP111 4.1 3.0 1.0
C26 A:LDT600 4.2 4.3 1.0
CD1 A:TYR309 4.4 6.6 1.0
C24 A:LDT600 4.7 4.4 1.0
SG A:CYS80 4.8 3.5 1.0
CE1 A:TYR309 4.8 6.5 1.0
CZ3 A:TRP111 4.9 4.3 1.0
CA A:ALA113 5.0 4.2 1.0
N A:ALA113 5.0 4.2 1.0

Bromine binding site 2 out of 2 in 3onc

Go back to Bromine Binding Sites List in 3onc
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 Moderate 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 Moderate Radiation Dose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br700

b:12.8
occ:0.27
BR8 A:LDT600 2.2 6.5 0.7
CB A:ALA113 3.1 6.2 1.0
CD A:PRO310 3.4 4.5 1.0
N A:ALA113 3.5 4.2 1.0
C25 A:LDT600 3.7 5.2 1.0
CB A:TRP111 3.8 3.4 1.0
CE3 A:TRP111 3.9 3.5 1.0
CA A:ALA113 3.9 4.2 1.0
CD A:PRO112 4.0 3.7 1.0
CA A:TYR309 4.0 5.5 1.0
O A:ASP308 4.0 5.8 1.0
CG A:PRO112 4.0 4.7 1.0
N A:PRO112 4.2 3.0 1.0
C28 A:LDT600 4.2 5.2 1.0
CD1 A:TYR309 4.4 6.6 1.0
CG A:PRO310 4.4 4.6 1.0
CD2 A:TRP111 4.4 3.0 1.0
CG A:TRP111 4.4 3.0 1.0
C A:ASP308 4.5 5.2 1.0
N A:TYR309 4.5 5.9 1.0
N A:PRO310 4.5 4.5 1.0
C A:PRO112 4.6 4.8 1.0
C A:TRP111 4.7 2.8 1.0
C A:TYR309 4.7 5.2 1.0
CA A:TRP111 4.7 3.0 1.0
CB A:TYR309 4.8 6.3 1.0
C29 A:LDT600 4.8 4.8 1.0
CZ3 A:TRP111 4.8 4.3 1.0
CA A:PRO112 4.8 3.9 1.0
CG A:TYR309 4.9 6.2 1.0
CB A:PRO112 5.0 4.4 1.0
C A:ALA113 5.0 4.3 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: Wed Jul 10 20:09:05 2024

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