Fluorine in PDB 3cws: Crystal Structure of An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair

All present enzymatic activity of Crystal Structure of An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair:
3.2.2.21;

The structure of Crystal Structure of An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair, PDB code: 3cws was solved by B.R.Bowman, S.Lee, S.Wang, G.L.Verdine, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.190, 100.988, 103.190, 90.00, 94.03, 90.00
R / Rfree (%)	22.1 / 25.3

The binding sites of Fluorine atom in the Crystal Structure of An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair (pdb code 3cws). 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 An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair, PDB code: 3cws:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair


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 An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair within 5.0Å range: probe atom residue distance (Å) B Occ E:F8 b:92.7 occ:1.00 F1' E:2FI8 0.0 92.7 1.0 C2' E:2FI8 1.4 91.8 1.0 C1' E:2FI8 2.4 89.2 1.0 C3' E:2FI8 2.4 93.7 1.0 N9 E:2FI8 2.7 86.5 1.0 C5' E:DT9 3.0 0.6 1.0 C8 E:2FI8 3.1 85.8 1.0 O4' E:2FI8 3.2 90.1 1.0 O3' E:2FI8 3.4 98.9 1.0 C6 E:DT9 3.4 0.6 1.0 C4' E:2FI8 3.4 92.0 1.0 C4 E:2FI8 3.5 85.0 1.0 C7 E:DT9 3.6 0.5 1.0 O4' E:DT9 3.6 0.9 1.0 OP2 E:DT9 3.7 0.4 1.0 C5 E:DT9 3.9 0.1 1.0 C4' E:DT9 3.9 0.1 1.0 O5' E:DT9 3.9 0.8 1.0 P E:DT9 3.9 0.0 1.0 N7 E:2FI8 4.1 84.9 1.0 N3 E:2FI8 4.1 83.5 1.0 O5' E:2FI8 4.2 90.8 1.0 C5 E:2FI8 4.2 84.5 1.0 N1 E:DT9 4.4 0.1 1.0 C5' E:2FI8 4.4 91.4 1.0 C1' E:DT9 4.6 0.8 1.0 O2P E:2FI8 4.7 88.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair


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 An Alka Host/Guest Complex 2'-Fluoro-2'- Deoxyinosine:Thymine Base Pair within 5.0Å range: probe atom residue distance (Å) B Occ G:F8 b:73.1 occ:1.00 F1' G:2FI8 0.0 73.1 1.0 C2' G:2FI8 1.4 71.6 1.0 C3' G:2FI8 2.4 72.5 1.0 C1' G:2FI8 2.4 69.8 1.0 N9 G:2FI8 2.8 66.6 1.0 C7 G:DT9 3.0 64.8 1.0 O4' G:2FI8 3.1 70.4 1.0 C6 G:DT9 3.1 65.4 1.0 C8 G:2FI8 3.3 66.5 1.0 C5 G:DT9 3.4 64.2 1.0 C4' G:2FI8 3.4 72.2 1.0 O3' G:2FI8 3.4 74.8 1.0 OP2 G:DT9 3.4 76.4 1.0 O5' G:DT9 3.6 76.8 1.0 P G:DT9 3.8 77.1 1.0 C4 G:2FI8 3.8 65.3 1.0 O5' G:2FI8 3.9 74.8 1.0 N1 G:DT9 4.3 67.4 1.0 C5' G:2FI8 4.3 73.5 1.0 N7 G:2FI8 4.3 64.5 1.0 C5' G:DT9 4.4 75.5 1.0 N3 G:2FI8 4.4 63.4 1.0 O4' G:DT9 4.5 73.4 1.0 C5 G:2FI8 4.5 63.6 1.0 C4 G:DT9 4.7 64.1 1.0 C1' G:DT9 4.8 70.8 1.0 C2' G:DT9 4.8 73.1 1.0 C4' G:DT9 5.0 74.6 1.0

B.R.Bowman, S.Lee, S.Wang, G.L.Verdine. Structure of the E. Coli Dna Glycosylase Alka Bound to the Ends of Duplex Dna: A System For the Structure Determination of Lesion-Containing Dna. Structure V. 16 1166 2008.
ISSN: ISSN 0969-2126
PubMed: 18682218
DOI: 10.1016/J.STR.2008.04.012