Chlorine in PDB 4hue: Structure of 5-Chlorouracil Modified G:U Base Pair

All present enzymatic activity of Structure of 5-Chlorouracil Modified G:U Base Pair:
3.1.26.4;

The structure of Structure of 5-Chlorouracil Modified G:U Base Pair, PDB code: 4hue was solved by A.Patra, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.27 / 1.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.360, 64.808, 116.622, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22

The structure of Structure of 5-Chlorouracil Modified G:U Base Pair also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Structure of 5-Chlorouracil Modified G:U Base Pair (pdb code 4hue). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of 5-Chlorouracil Modified G:U Base Pair, PDB code: 4hue:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of 5-Chlorouracil Modified G:U Base Pair


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of 5-Chlorouracil Modified G:U Base Pair within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl9 b:76.5 occ:1.00 CL C:UCL9 0.0 76.5 1.0 C5 C:UCL9 1.7 63.4 1.0 C6 C:UCL9 2.7 63.4 1.0 C4 C:UCL9 2.8 60.7 1.0 O4 C:UCL9 3.0 61.4 1.0 C6 C:DT8 3.7 57.6 1.0 C2' C:DT8 3.9 68.7 1.0 C5 C:DT8 4.0 58.6 1.0 N1 C:UCL9 4.0 62.9 1.0 N3 C:UCL9 4.0 57.6 1.0 N1 C:DT8 4.1 59.5 1.0 C7 C:DT8 4.3 53.9 1.0 C2 C:UCL9 4.5 64.7 1.0 C1' C:DT8 4.6 67.0 1.0 C4 C:DT8 4.6 56.1 1.0 C2 C:DT8 4.7 59.1 1.0 N3 C:DT8 4.8 55.2 1.0

Chlorine binding site 2 out of 3 in the Structure of 5-Chlorouracil Modified G:U Base Pair


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of 5-Chlorouracil Modified G:U Base Pair within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl21 b:53.3 occ:1.00 CL D:UCL21 0.0 53.3 1.0 C5 D:UCL21 1.7 43.7 1.0 C6 D:UCL21 2.7 40.2 1.0 C4 D:UCL21 2.8 33.7 1.0 O4 D:UCL21 3.0 38.6 1.0 O D:HOH213 3.6 45.5 1.0 O D:HOH222 3.7 53.5 1.0 O C:HOH112 3.9 38.0 1.0 C6 D:DT20 3.9 45.5 1.0 O C:HOH119 3.9 47.0 1.0 N1 D:UCL21 3.9 42.3 1.0 N3 D:UCL21 4.0 36.4 1.0 C5 D:DT20 4.1 47.1 1.0 C7 D:DT20 4.1 46.8 1.0 C2' D:DT20 4.2 54.3 1.0 C2 D:UCL21 4.5 33.9 1.0 N1 D:DT20 4.5 45.4 1.0 C4 D:DT20 4.9 44.2 1.0 C1' D:DT20 5.0 54.2 1.0 O6 D:DG22 5.0 26.5 1.0

Chlorine binding site 3 out of 3 in the Structure of 5-Chlorouracil Modified G:U Base Pair


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of 5-Chlorouracil Modified G:U Base Pair within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl21 b:46.0 occ:1.00 CL F:UCL21 0.0 46.0 1.0 C5 F:UCL21 1.7 36.1 1.0 C6 F:UCL21 2.7 38.8 1.0 C4 F:UCL21 2.8 42.8 1.0 O4 F:UCL21 3.0 40.8 1.0 O E:HOH219 3.6 43.2 1.0 O F:HOH105 3.7 42.9 1.0 O F:HOH119 3.7 44.6 1.0 C6 F:DT20 3.7 51.1 1.0 O3 E:GOL101 3.8 35.4 1.0 C5 F:DT20 3.9 50.6 1.0 O F:HOH120 3.9 47.0 1.0 N1 F:UCL21 4.0 36.5 1.0 N3 F:UCL21 4.0 35.6 1.0 C7 F:DT20 4.0 51.7 1.0 C2' F:DT20 4.2 51.7 1.0 N1 F:DT20 4.3 51.0 1.0 C2 F:UCL21 4.5 37.8 1.0 C4 F:DT20 4.6 49.5 1.0 O F:HOH104 4.8 34.7 1.0 C1' F:DT20 4.9 54.1 1.0 C2 F:DT20 4.9 45.5 1.0 N3 F:DT20 5.0 44.3 1.0

A.Patra, J.Harp, P.S.Pallan, L.Zhao, M.Abramov, P.Herdewijn, M.Egli. Structure, Stability and Function of 5-Chlorouracil Modified A:U and G:U Base Pairs. Nucleic Acids Res. V. 41 2689 2013.
ISSN: ISSN 0305-1048
PubMed: 23275540
DOI: 10.1093/NAR/GKS1316