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Fluorine in PDB 4ws1: Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II:
3.2.2.27;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II, PDB code: 4ws1 was solved by S.M.Arif, K.Geethanandan, P.Mishra, A.Surolia, U.Varshney, M.Vijayan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.86 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 69.710, 43.640, 67.600, 90.00, 99.10, 90.00
R / Rfree (%) 13.3 / 17.6

Other elements in 4ws1:

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II (pdb code 4ws1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II, PDB code: 4ws1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4ws1

Go back to Fluorine Binding Sites List in 4ws1
Fluorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:9.3
occ:0.50
 F5 A:URF301 0.0 9.3 0.5
N1 A:URF301 1.2 6.9 0.5
C5 A:URF301 1.3 8.2 0.5
C6 A:URF301 2.1 7.0 0.5
C2 A:URF301 2.3 6.2 0.5
C6 A:URF301 2.3 7.7 0.5
C4 A:URF301 2.4 7.4 0.5
O2 A:URF301 2.7 6.2 0.5
CZ A:TYR70 2.7 5.6 1.0
O4 A:URF301 2.7 7.9 0.5
CE2 A:TYR70 2.8 6.1 1.0
CE1 A:TYR70 2.8 6.1 1.0
CD2 A:TYR70 2.9 6.4 1.0
CD1 A:TYR70 2.9 5.3 1.0
CG A:TYR70 2.9 6.0 1.0
O A:HOH617 3.2 6.9 1.0
C5 A:URF301 3.3 7.6 0.5
N3 A:URF301 3.5 6.0 0.5
N A:TYR70 3.5 4.6 1.0
N1 A:URF301 3.5 7.0 0.5
N3 A:URF301 3.5 6.3 0.5
CA A:PHE81 3.6 5.2 1.0
OH A:TYR70 3.6 7.1 1.0
N A:PHE81 3.6 5.3 1.0
C4 A:URF301 4.0 6.7 0.5
CB A:TYR70 4.0 6.0 1.0
C2 A:URF301 4.0 6.6 0.5
CA A:TYR70 4.1 5.0 1.0
CD1 A:PHE81 4.1 5.8 1.0
C A:PRO69 4.4 6.5 1.0
C A:PHE81 4.4 4.8 1.0
F5 A:URF301 4.4 9.8 0.5
CG A:PHE81 4.5 5.6 1.0
CB A:PHE81 4.6 5.5 1.0
O A:ASP68 4.6 6.6 1.0
CE1 A:PHE81 4.6 6.1 1.0
CA A:PRO69 4.7 6.4 1.0
O A:HOH498 4.7 6.3 1.0
O A:PHE81 4.7 6.9 1.0
C A:SER80 4.8 5.5 1.0

Fluorine binding site 2 out of 2 in 4ws1

Go back to Fluorine Binding Sites List in 4ws1
Fluorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:9.8
occ:0.50
 F5 A:URF301 0.0 9.8 0.5
N1 A:URF301 1.2 7.0 0.5
C5 A:URF301 1.3 7.6 0.5
O A:HOH626 1.9 20.3 0.5
C6 A:URF301 2.0 7.7 0.5
C6 A:URF301 2.3 7.0 0.5
C2 A:URF301 2.3 6.6 0.5
C4 A:URF301 2.4 6.7 0.5
O2 A:URF301 2.8 6.4 0.5
O4 A:URF301 2.8 7.2 0.5
CE1 A:HIS191 2.9 9.8 1.0
O A:HOH600 3.0 27.5 1.0
NE2 A:HIS191 3.0 7.8 1.0
C5 A:URF301 3.3 8.2 0.5
O A:HOH575 3.5 25.6 1.0
N3 A:URF301 3.5 6.3 0.5
N1 A:URF301 3.5 6.9 0.5
N3 A:URF301 3.6 6.0 0.5
OG A:SER93 3.8 11.0 1.0
O A:HOH626 3.8 22.8 0.5
CE1 A:PHE81 3.9 6.1 1.0
C4 A:URF301 4.0 7.4 0.5
C2 A:URF301 4.0 6.2 0.5
ND1 A:HIS191 4.1 8.1 1.0
O A:ASP68 4.1 6.6 1.0
F5 A:URF301 4.4 9.3 0.5
CD2 A:HIS191 4.4 7.4 1.0
CB A:SER93 4.5 8.0 1.0
CZ A:PHE81 4.6 6.5 1.0
CD1 A:PHE81 4.6 5.8 1.0
CG A:HIS191 4.9 7.5 1.0

Reference:

S.M.Arif, K.Geethanandan, P.Mishra, A.Surolia, U.Varshney, M.Vijayan. Structural Plasticity in Mycobacterium Tuberculosis Uracil-Dna Glycosylase (Mtung) and Its Functional Implications. Acta Crystallogr.,Sect.D V. 71 1514 2015.
ISSN: ESSN 1399-0047
PubMed: 26143923
DOI: 10.1107/S1399004715009311
Page generated: Thu Aug 1 06:32:02 2024

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