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Fluorine 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:

Bromine (Br) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine 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 Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3onc

Go back to Fluorine Binding Sites List in 3onc
Fluorine 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 Fluorine with other atoms in the F 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:F600

b:5.8
occ:1.00
F9 A:LDT600 0.0 5.8 1.0
C5 A:LDT600 1.3 4.5 1.0
C2 A:LDT600 2.3 3.9 1.0
C6 A:LDT600 2.3 5.5 1.0
O A:VAL47 3.2 2.9 1.0
O A:HOH1101 3.6 10.7 1.0
C4 A:LDT600 3.6 3.5 1.0
C3 A:LDT600 3.6 5.0 1.0
O A:HOH1158 3.6 20.7 1.0
O A:HOH1007 3.6 5.1 1.0
CD1 A:TYR48 3.7 2.4 1.0
NE1 A:TRP20 3.7 3.5 1.0
CG1 A:VAL47 3.7 3.1 1.0
C A:VAL47 3.8 2.5 1.0
CD1 A:TRP20 3.9 3.4 1.0
CG2 A:VAL47 4.0 3.3 1.0
C7 A:LDT600 4.1 4.6 1.0
CA A:TYR48 4.1 2.5 1.0
N A:TYR48 4.1 2.4 1.0
CE1 A:TYR48 4.2 2.4 1.0
CB A:VAL47 4.3 2.7 1.0
CA A:VAL47 4.6 2.5 1.0
CE2 A:TRP20 4.7 3.7 1.0
CG A:TYR48 4.7 2.4 1.0
O15 A:LDT600 4.8 3.7 1.0
CG A:TRP20 4.9 3.2 1.0
CB A:TYR48 4.9 2.8 1.0
O A:HOH1041 4.9 5.7 1.0

Fluorine binding site 2 out of 2 in 3onc

Go back to Fluorine Binding Sites List in 3onc
Fluorine 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 Fluorine with other atoms in the F 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:F600

b:6.1
occ:1.00
F14 A:LDT600 0.0 6.1 1.0
C27 A:LDT600 1.3 4.8 1.0
C28 A:LDT600 2.3 5.2 1.0
C24 A:LDT600 2.4 4.4 1.0
C13 A:LDT600 2.8 5.2 1.0
C A:ALA299 3.2 6.1 1.0
CA A:ALA299 3.2 6.2 1.0
N A:LEU300 3.3 5.8 1.0
CH2 A:TRP111 3.3 4.2 1.0
CB A:LEU300 3.5 6.3 1.0
C25 A:LDT600 3.6 5.2 1.0
C26 A:LDT600 3.6 4.3 1.0
N A:ALA299 3.6 5.8 1.0
CZ3 A:TRP111 3.7 4.3 1.0
O A:ALA299 3.8 7.7 1.0
CZ2 A:TRP111 3.8 4.1 1.0
CA A:LEU300 4.0 5.6 1.0
C29 A:LDT600 4.1 4.8 1.0
C A:CYS298 4.1 5.3 1.0
O A:CYS298 4.2 6.8 1.0
N17 A:LDT600 4.2 5.9 1.0
OH A:TYR309 4.2 7.3 1.0
CE1 A:TYR309 4.3 6.5 1.0
CE3 A:TRP111 4.4 3.5 1.0
CE2 A:TRP111 4.5 3.3 1.0
CE2 A:PHE311 4.5 6.6 1.0
CB A:ALA299 4.6 8.2 1.0
CZ A:TYR309 4.7 6.6 1.0
CD2 A:TRP111 4.8 3.0 1.0
CG A:LEU300 4.8 8.1 1.0
SG A:CYS298 4.9 4.5 0.7
CD2 A:LEU300 5.0 8.7 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 31 21:19:27 2024

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