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Fluorine 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:

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 Extensive Radiation Dose (pdb code 3onb). 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 Extensive Radiation Dose, PDB code: 3onb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3onb

Go back to Fluorine Binding Sites List in 3onb
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 Extensive 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 Extensive Radiation Dose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:16.3
occ:1.00
F9 A:LDT600 0.0 16.3 1.0
C5 A:LDT600 1.3 11.6 1.0
C2 A:LDT600 2.3 13.8 1.0
C6 A:LDT600 2.4 13.7 1.0
O A:VAL47 3.1 11.3 1.0
O A:HOH1090 3.5 19.4 1.0
O A:HOH1018 3.6 14.3 1.0
C4 A:LDT600 3.6 12.5 1.0
C3 A:LDT600 3.6 15.3 1.0
CD1 A:TYR48 3.7 10.4 1.0
C A:VAL47 3.7 10.5 1.0
CG1 A:VAL47 3.7 11.1 1.0
NE1 A:TRP20 3.7 11.9 1.0
CD1 A:TRP20 3.9 10.6 1.0
CG2 A:VAL47 4.0 13.3 1.0
CA A:TYR48 4.0 12.1 1.0
C7 A:LDT600 4.1 14.4 1.0
N A:TYR48 4.1 11.3 1.0
CB A:VAL47 4.2 10.0 1.0
CE1 A:TYR48 4.2 11.1 1.0
CA A:VAL47 4.6 10.3 1.0
O A:HOH1070 4.6 16.2 1.0
CG A:TYR48 4.7 9.6 1.0
CE2 A:TRP20 4.7 11.8 1.0
O15 A:LDT600 4.8 13.5 1.0
CB A:TYR48 4.9 10.5 1.0
O A:HOH1051 4.9 13.7 1.0
CG A:TRP20 5.0 10.2 1.0

Fluorine binding site 2 out of 2 in 3onb

Go back to Fluorine Binding Sites List in 3onb
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 Extensive 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 Extensive Radiation Dose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:17.7
occ:1.00
F14 A:LDT600 0.0 17.7 1.0
C27 A:LDT600 1.3 12.6 1.0
C28 A:LDT600 2.3 14.5 1.0
C24 A:LDT600 2.4 12.7 1.0
C13 A:LDT600 2.8 13.6 1.0
N A:LEU300 3.2 15.7 1.0
C A:ALA299 3.2 17.2 1.0
CA A:ALA299 3.3 16.0 1.0
CH2 A:TRP111 3.3 12.8 1.0
CB A:LEU300 3.5 18.3 1.0
C25 A:LDT600 3.6 14.8 1.0
CZ3 A:TRP111 3.6 12.9 1.0
C26 A:LDT600 3.7 11.8 1.0
N A:ALA299 3.7 16.1 1.0
CZ2 A:TRP111 3.8 14.0 1.0
O A:ALA299 3.9 17.6 1.0
CA A:LEU300 4.0 16.5 1.0
CE1 A:TYR309 4.1 16.2 1.0
C29 A:LDT600 4.1 11.2 1.0
OH A:TYR309 4.2 18.3 1.0
C A:CYS298 4.2 16.0 0.8
N17 A:LDT600 4.2 16.9 1.0
O A:CYS298 4.2 19.6 0.8
C A:CYS298 4.3 16.1 0.2
CE3 A:TRP111 4.3 10.6 1.0
O A:CYS298 4.4 13.2 0.2
CE2 A:PHE311 4.5 16.3 1.0
CE2 A:TRP111 4.5 12.2 1.0
CZ A:TYR309 4.6 17.7 1.0
CB A:ALA299 4.6 19.0 1.0
CD2 A:TRP111 4.7 11.1 1.0
CG A:LEU300 4.8 17.6 1.0
CD2 A:LEU300 4.9 18.3 1.0
O A:LEU300 5.0 17.0 1.0
SG A:CYS298 5.0 16.6 0.8

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: Sun Dec 13 11:52:27 2020

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