Chlorine in PDB 2v2z: Ispe in Complex with Adp and Cdpme

All present enzymatic activity of Ispe in Complex with Adp and Cdpme:
2.7.1.148;

The structure of Ispe in Complex with Adp and Cdpme, PDB code: 2v2z 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)	39.56 / 2.25
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	136.994, 136.994, 136.994, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23

The binding sites of Chlorine atom in the Ispe in Complex with Adp and Cdpme (pdb code 2v2z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Ispe in Complex with Adp and Cdpme, PDB code: 2v2z:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Ispe in Complex with Adp and Cdpme


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 Adp and Cdpme within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1273 b:19.3 occ:1.00 O A:HOH2140 3.1 21.1 1.0 O A:HOH2156 3.2 22.4 1.0 N A:VAL235 3.3 18.0 1.0 O A:HOH2157 3.4 16.0 1.0 N A:ASN206 3.6 18.6 1.0 C A:GLU205 3.7 18.7 1.0 CB A:ASN206 3.7 18.2 1.0 CA A:PHE234 3.7 18.6 1.0 CA A:GLU205 3.7 19.1 1.0 CB A:PHE234 3.8 18.1 1.0 CD1 A:PHE234 3.9 16.1 1.0 CG2 A:ILE204 3.9 18.2 1.0 C A:PHE234 4.0 18.4 1.0 O A:VAL235 4.1 17.4 1.0 CA A:ASN206 4.2 18.1 1.0 N A:GLU205 4.3 19.1 1.0 O A:HOH2141 4.3 21.0 1.0 O A:GLU205 4.3 18.8 1.0 CG A:PHE234 4.3 17.6 1.0 CA A:VAL235 4.4 17.5 1.0 O A:ILE204 4.4 19.1 1.0 C A:ILE204 4.5 19.3 1.0 CB A:VAL235 4.6 17.4 1.0 O A:HOH2139 4.6 18.4 1.0 C A:VAL235 4.7 17.7 1.0 O A:ASN206 4.7 17.9 1.0 O A:HOH2150 4.7 19.5 1.0 CG2 A:VAL235 4.9 16.2 1.0 O A:PRO233 4.9 19.2 1.0 CB A:GLU205 4.9 19.2 1.0 CG A:ASN206 5.0 16.7 1.0 C A:ASN206 5.0 18.2 1.0 N A:PHE234 5.0 19.2 1.0

Chlorine binding site 2 out of 3 in the Ispe in Complex with Adp and Cdpme


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 Adp and Cdpme within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1272 b:42.5 occ:1.00 O B:HOH2102 3.5 40.0 1.0 CD B:PRO217 3.6 33.9 1.0 N B:GLU218 3.7 33.7 1.0 N B:PRO217 3.7 33.8 1.0 CA B:TYR216 3.7 33.6 1.0 C B:TYR216 3.8 33.7 1.0 CB B:TYR216 3.9 33.6 1.0 CB B:GLU218 4.0 33.8 1.0 CG2 B:VAL167 4.0 31.6 1.0 CB B:VAL167 4.2 32.2 1.0 CA B:GLU218 4.4 33.7 1.0 CA B:PRO217 4.4 33.9 1.0 O B:TYR216 4.5 33.6 1.0 CG B:PRO217 4.5 34.0 1.0 CB B:PRO217 4.5 34.0 1.0 CG1 B:VAL167 4.5 31.6 1.0 C B:PRO217 4.5 33.8 1.0 CD1 B:TYR216 4.7 33.7 1.0 CG B:TYR216 4.8 33.8 1.0 OE1 B:GLU218 4.9 36.4 1.0

Chlorine binding site 3 out of 3 in the Ispe in Complex with Adp and Cdpme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ispe in Complex with Adp and Cdpme within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1273 b:22.1 occ:1.00 O B:HOH2107 3.1 26.4 1.0 O B:HOH2095 3.1 17.6 1.0 N B:VAL235 3.2 24.0 1.0 CA B:PHE234 3.6 25.0 1.0 N B:ASN206 3.6 21.8 1.0 O B:HOH2108 3.6 21.9 1.0 CB B:PHE234 3.6 24.8 1.0 CB B:ASN206 3.7 22.1 1.0 C B:GLU205 3.7 21.6 1.0 CA B:GLU205 3.7 21.7 1.0 C B:PHE234 3.9 24.6 1.0 CG2 B:ILE204 4.0 22.0 1.0 CD1 B:PHE234 4.0 23.5 1.0 O B:VAL235 4.1 22.8 1.0 CA B:ASN206 4.2 22.3 1.0 N B:GLU205 4.2 21.8 1.0 CA B:VAL235 4.2 23.4 1.0 CG B:PHE234 4.4 24.8 1.0 O B:GLU205 4.4 21.3 1.0 O B:HOH2099 4.4 33.5 1.0 O B:HOH2092 4.5 23.4 1.0 CB B:VAL235 4.5 23.2 1.0 C B:ILE204 4.6 22.4 1.0 O B:ILE204 4.6 22.6 1.0 C B:VAL235 4.6 23.4 1.0 O B:ASN206 4.7 22.5 1.0 CG2 B:VAL235 4.8 23.1 1.0 O B:PRO233 4.8 26.8 1.0 N B:PHE234 4.9 26.1 1.0 O B:HOH2098 4.9 21.5 1.0 CG B:ASN206 4.9 22.8 1.0 CB B:GLU205 5.0 21.6 1.0 C B:ASN206 5.0 22.4 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