Chlorine in PDB 2v34: Ispe in Complex with Cytidine and Ligand

All present enzymatic activity of Ispe in Complex with Cytidine and Ligand:
2.7.1.148;

The structure of Ispe in Complex with Cytidine and Ligand, PDB code: 2v34 was solved by T.Sgraja, M.S.Alphey, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.59 / 2.30
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	137.169, 137.169, 137.169, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.5

The structure of Ispe in Complex with Cytidine and Ligand also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Ispe in Complex with Cytidine and Ligand (pdb code 2v34). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ispe in Complex with Cytidine and Ligand, PDB code: 2v34:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ispe in Complex with Cytidine and Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ispe in Complex with Cytidine and Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1270 b:19.5 occ:1.00 O A:HOH2209 3.1 21.1 1.0 O A:HOH2240 3.2 15.6 1.0 N A:VAL235 3.2 18.8 1.0 O A:HOH2241 3.4 14.5 1.0 CA A:PHE234 3.6 18.7 1.0 N A:ASN206 3.7 19.0 1.0 CB A:ASN206 3.7 18.5 1.0 CB A:PHE234 3.8 18.1 1.0 CA A:GLU205 3.8 18.6 1.0 C A:GLU205 3.8 18.6 1.0 CD1 A:PHE234 3.9 16.3 1.0 C A:PHE234 4.0 18.8 1.0 CG2 A:ILE204 4.0 17.3 1.0 O A:VAL235 4.0 19.0 1.0 CA A:VAL235 4.3 18.7 1.0 N A:GLU205 4.3 18.4 1.0 CA A:ASN206 4.3 19.0 1.0 O A:HOH2210 4.3 19.0 1.0 CG A:PHE234 4.4 17.5 1.0 O A:HOH2208 4.5 22.2 1.0 CB A:VAL235 4.5 18.8 1.0 O A:GLU205 4.5 18.9 1.0 C A:ILE204 4.6 18.4 1.0 C A:VAL235 4.6 19.0 1.0 O A:ILE204 4.6 18.1 1.0 O A:ASN206 4.8 19.5 1.0 O A:PRO233 4.9 18.9 1.0 O A:HOH2229 4.9 28.0 1.0 CG2 A:VAL235 4.9 18.0 1.0 N A:PHE234 5.0 19.1 1.0 CG A:ASN206 5.0 18.2 1.0

Chlorine binding site 2 out of 2 in the Ispe in Complex with Cytidine and Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ispe in Complex with Cytidine and Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1271 b:19.7 occ:1.00 O B:HOH2168 3.1 19.4 1.0 O B:HOH2190 3.2 25.4 1.0 N B:VAL235 3.2 21.6 1.0 O B:HOH2191 3.4 25.4 1.0 CA B:PHE234 3.6 21.9 1.0 CB B:ASN206 3.6 20.4 1.0 N B:ASN206 3.7 19.9 1.0 CB B:PHE234 3.7 21.6 1.0 C B:GLU205 3.8 19.6 1.0 CA B:GLU205 3.8 19.6 1.0 C B:PHE234 3.9 21.9 1.0 CD1 B:PHE234 4.0 21.6 1.0 CG2 B:ILE204 4.0 19.4 1.0 O B:VAL235 4.1 21.1 1.0 CA B:ASN206 4.2 20.4 1.0 CA B:VAL235 4.3 21.2 1.0 CG B:PHE234 4.4 21.4 1.0 N B:GLU205 4.4 19.6 1.0 O B:HOH2169 4.4 29.0 1.0 O B:GLU205 4.5 19.5 1.0 O B:HOH2166 4.5 25.4 1.0 CB B:VAL235 4.5 21.2 1.0 C B:VAL235 4.6 21.1 1.0 O B:ILE204 4.6 20.5 1.0 C B:ILE204 4.6 20.2 1.0 O B:ASN206 4.7 20.6 1.0 CG2 B:VAL235 4.8 20.6 1.0 O B:PRO233 4.8 23.4 1.0 CG B:ASN206 4.9 20.8 1.0 N B:PHE234 4.9 22.6 1.0 C B:ASN206 5.0 20.6 1.0 O B:HOH2170 5.0 18.0 1.0

T.Sgraja, M.S.Alphey, S.Ghilagaber, R.Marquez, M.N.Robertson, J.L.Hemmings, S.Lauw, F.Rohdich, A.Bacher, W.Eisenreich, V.Illarionova, W.N.Hunter. Characterization of Aquifex Aeolicus 4- Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase - Ligand Recognition in A Template For Antimicrobial Drug Discovery. Febs J. V. 275 2779 2008.
ISSN: ISSN 1742-464X
PubMed: 18422643
DOI: 10.1111/J.1742-4658.2008.06418.X