Fluorine in PDB 3d4v: Crystal Structure of An Alka Host/Guest Complex N7METHYLGUANINE:Cytosine Base Pair

All present enzymatic activity of Crystal Structure of An Alka Host/Guest Complex N7METHYLGUANINE:Cytosine Base Pair:
3.2.2.21;

The structure of Crystal Structure of An Alka Host/Guest Complex N7METHYLGUANINE:Cytosine Base Pair, PDB code: 3d4v was solved by S.Lee, B.R.Bowman, 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 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.100, 100.361, 102.281, 90.00, 94.45, 90.00
R / Rfree (%)	20.8 / 27.5

The binding sites of Fluorine atom in the Crystal Structure of An Alka Host/Guest Complex N7METHYLGUANINE:Cytosine Base Pair (pdb code 3d4v). 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 N7METHYLGUANINE:Cytosine Base Pair, PDB code: 3d4v:
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 N7METHYLGUANINE:Cytosine 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 N7METHYLGUANINE:Cytosine Base Pair within 5.0Å range: probe atom residue distance (Å) B Occ E:F8 b:95.3 occ:1.00 F1' E:FMG8 0.0 95.3 1.0 C2' E:FMG8 1.4 94.1 1.0 C3' E:FMG8 2.4 94.6 1.0 C1' E:FMG8 2.5 92.3 1.0 N9 E:FMG8 2.8 89.2 1.0 O5' E:DT9 3.1 92.4 1.0 C8 E:FMG8 3.2 87.1 1.0 O4' E:FMG8 3.2 93.7 1.0 C7 E:DT9 3.3 74.1 1.0 C6 E:DT9 3.3 74.7 1.0 OP2 E:DT9 3.4 88.0 1.0 O3' E:FMG8 3.4 95.6 1.0 C4' E:FMG8 3.5 95.2 1.0 P E:DT9 3.5 93.4 1.0 C5 E:DT9 3.6 73.4 1.0 C4 E:FMG8 3.7 87.5 1.0 N7 E:FMG8 4.1 85.9 1.0 O5' E:FMG8 4.2 0.4 1.0 C5' E:DT9 4.2 90.2 1.0 N1 E:DT9 4.3 76.8 1.0 N3 E:FMG8 4.4 87.7 1.0 C5 E:FMG8 4.4 86.1 1.0 OP2 E:FMG8 4.4 0.1 1.0 C5' E:FMG8 4.5 1.0 1.0 C2' E:DT9 4.5 86.8 1.0 C4 E:DT9 4.8 73.7 1.0 O4' E:DT9 4.8 88.0 1.0 C1' E:DT9 4.8 85.1 1.0 C4' E:DT9 5.0 88.7 1.0 P E:FMG8 5.0 0.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of An Alka Host/Guest Complex N7METHYLGUANINE:Cytosine 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 N7METHYLGUANINE:Cytosine Base Pair within 5.0Å range: probe atom residue distance (Å) B Occ G:F8 b:95.3 occ:1.00 F1' G:FMG8 0.0 95.3 1.0 C2' G:FMG8 1.3 94.1 1.0 C3' G:FMG8 2.4 94.6 1.0 C1' G:FMG8 2.5 92.3 1.0 N9 G:FMG8 2.8 89.2 1.0 O4' G:FMG8 3.1 93.7 1.0 C7 G:DT9 3.1 74.1 1.0 C8 G:FMG8 3.3 87.1 1.0 C6 G:DT9 3.3 74.7 1.0 O5' G:DT9 3.4 92.4 1.0 O3' G:FMG8 3.4 95.6 1.0 C4' G:FMG8 3.4 95.2 1.0 OP2 G:DT9 3.5 88.0 1.0 C5 G:DT9 3.6 73.4 1.0 P G:DT9 3.7 93.4 1.0 C4 G:FMG8 3.7 87.5 1.0 N7 G:FMG8 4.2 85.9 1.0 N3 G:FMG8 4.4 87.7 1.0 O5' G:FMG8 4.4 0.4 1.0 C5' G:DT9 4.4 90.2 1.0 N1 G:DT9 4.4 76.8 1.0 C5 G:FMG8 4.5 86.1 1.0 C5' G:FMG8 4.5 1.0 1.0 O4' G:DT9 4.7 88.0 1.0 C2' G:DT9 4.8 86.8 1.0 C4 G:DT9 4.8 73.7 1.0 C1' G:DT9 4.9 85.1 1.0

S.Lee, B.R.Bowman, Y.Ueno, S.Wang, G.L.Verdine. Synthesis and Structure of Duplex Dna Containing the Genotoxic Nucleobase Lesion N7-Methylguanine. J.Am.Chem.Soc. V. 130 11570 2008.
ISSN: ISSN 0002-7863
PubMed: 18686953
DOI: 10.1021/JA8025328