Chlorine in PDB 2iz0: Pex Inhibitor-Home Data

All present enzymatic activity of Pex Inhibitor-Home Data:
1.1.1.44;

The structure of Pex Inhibitor-Home Data, PDB code: 2iz0 was solved by R.Sundaramoorthy, J.Iulek, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	235.70 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.957, 104.459, 241.478, 90.00, 98.52, 90.00
R / Rfree (%)	12.3 / 19.3

The binding sites of Chlorine atom in the Pex Inhibitor-Home Data (pdb code 2iz0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Pex Inhibitor-Home Data, PDB code: 2iz0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Pex Inhibitor-Home Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pex Inhibitor-Home Data within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1471 b:43.5 occ:1.00 N B:GLY129 3.3 11.0 1.0 O B:HOH2276 3.3 17.6 1.0 N B:ILE367 3.4 8.9 1.0 CD1 B:ILE367 3.5 11.4 0.6 O B:HOH2279 3.5 28.0 1.0 CB B:SER128 3.6 11.6 1.0 CG1 B:ILE367 3.6 10.1 0.6 CA B:CYS366 3.8 8.3 1.0 CE1 B:HIS187 3.8 15.7 1.0 CA B:SER128 4.0 10.9 1.0 CB B:CYS366 4.0 8.4 1.0 NE2 B:HIS187 4.0 14.0 1.0 OG B:SER128 4.0 14.4 1.0 CA B:GLY129 4.1 10.8 1.0 CB B:ILE367 4.1 9.3 0.6 C B:SER128 4.1 11.0 1.0 C B:CYS366 4.1 8.7 1.0 CB B:ILE367 4.2 9.3 0.4 CG2 B:ILE367 4.3 9.1 0.4 OE1 B:GLU191 4.3 16.9 1.0 CA B:ILE367 4.4 9.4 0.6 CA B:ILE367 4.4 9.3 0.4 NZ B:LYS184 4.5 13.2 1.0 O B:GLY365 4.8 5.7 1.0 C B:GLY129 4.8 11.1 1.0 N B:GLY130 4.9 11.2 1.0

Chlorine binding site 2 out of 4 in the Pex Inhibitor-Home Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pex Inhibitor-Home Data within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1472 b:33.7 occ:1.00 O B:HOH2084 2.8 12.3 1.0 N B:ASN177 3.0 6.3 1.0 O B:HOH2274 3.1 5.8 1.0 OD1 B:ASN112 3.3 13.8 1.0 C B:GLY144 3.3 6.7 1.0 ND2 B:ASN112 3.4 9.7 1.0 N B:GLN145 3.4 7.0 1.0 CA B:GLY144 3.7 6.2 1.0 CG B:ASN112 3.7 11.2 1.0 O B:GLY144 3.7 8.0 1.0 CA B:ASN177 3.8 6.2 1.0 CB B:ALA176 3.9 7.7 1.0 CA B:ALA176 3.9 7.4 1.0 CD B:GLN145 4.0 8.3 1.0 C B:ALA176 4.0 6.8 1.0 CA B:GLN145 4.0 8.1 1.0 CG B:GLN145 4.1 7.5 1.0 NE2 B:GLN145 4.1 6.9 1.0 O B:HOH2236 4.1 24.0 1.0 CB B:ASN177 4.2 6.8 1.0 O B:HOH2109 4.3 32.7 1.0 OE1 B:GLN145 4.3 9.8 1.0 ND2 B:ASN177 4.5 6.6 1.0 O B:HOH2200 4.6 24.0 1.0 CB B:GLN145 4.6 8.2 1.0 O B:HOH2083 4.7 24.7 1.0 N B:GLY144 4.7 5.8 1.0 CG B:ASN177 4.8 7.8 1.0

Chlorine binding site 3 out of 4 in the Pex Inhibitor-Home Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pex Inhibitor-Home Data within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1471 b:55.6 occ:1.00 N C:GLY129 3.4 12.3 1.0 N C:ILE367 3.4 11.4 1.0 O C:HOH2260 3.5 12.7 1.0 O C:HOH2263 3.6 19.0 1.0 CE1 C:HIS187 3.6 15.8 1.0 CB C:SER128 3.7 12.3 1.0 CG2 C:ILE367 3.7 12.8 0.7 CA C:CYS366 3.7 10.2 1.0 CG2 C:ILE367 3.8 11.2 0.3 CB C:CYS366 4.0 10.2 1.0 C C:CYS366 4.1 11.2 1.0 OG C:SER128 4.1 14.4 1.0 CA C:SER128 4.1 12.1 1.0 NE2 C:HIS187 4.1 17.2 1.0 CA C:GLY129 4.1 12.2 1.0 OE1 C:GLU191 4.1 17.1 1.0 C C:SER128 4.2 12.2 1.0 CB C:ILE367 4.2 11.5 0.3 CB C:ILE367 4.4 12.6 0.7 CA C:ILE367 4.4 11.8 0.3 CG1 C:ILE367 4.5 12.8 0.7 CA C:ILE367 4.5 12.6 0.7 NZ C:LYS184 4.5 11.3 1.0 ND1 C:HIS187 4.7 13.1 1.0 C C:GLY129 4.9 11.9 1.0 N C:GLY130 4.9 12.1 1.0 O C:GLY365 4.9 9.0 1.0 N C:CYS366 5.0 9.6 1.0

Chlorine binding site 4 out of 4 in the Pex Inhibitor-Home Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pex Inhibitor-Home Data within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1472 b:28.9 occ:1.00 O C:HOH2081 3.1 9.7 1.0 N C:ASN177 3.1 8.4 1.0 O C:HOH2259 3.2 10.3 1.0 C C:GLY144 3.3 9.1 1.0 N C:GLN145 3.4 10.0 1.0 OD1 C:ASN112 3.4 17.6 1.0 ND2 C:ASN112 3.4 11.7 1.0 O C:HOH2216 3.5 32.7 1.0 O C:GLY144 3.7 8.7 1.0 CA C:GLY144 3.7 8.1 1.0 CG C:ASN112 3.7 12.5 1.0 CB C:ALA176 3.8 9.3 1.0 CA C:GLN145 3.9 11.1 1.0 CG C:GLN145 3.9 11.2 1.0 CA C:ASN177 3.9 7.3 1.0 CD C:GLN145 3.9 11.1 1.0 CA C:ALA176 4.0 9.3 1.0 C C:ALA176 4.1 8.7 1.0 NE2 C:GLN145 4.2 9.8 1.0 OE1 C:GLN145 4.3 12.0 1.0 CB C:ASN177 4.3 7.5 1.0 CB C:GLN145 4.5 11.6 1.0 N C:GLY144 4.7 7.5 1.0 O C:HOH2193 4.7 31.1 1.0 O C:HOH2177 4.8 35.4 1.0 ND2 C:ASN177 4.8 5.8 1.0 O C:HOH2220 4.9 4.3 1.0

R.Sundaramoorthy, J.Iulek, M.P.Barrett, O.Bidet, G.F.Ruda, I.H.Gilbert, W.N.Hunter. Crystal Structures of A Bacterial 6- Phosphogluconate Dehydrogenase Reveal Aspects of Specificity, Mechanism and Mode of Inhibition By Analogues of High-Energy Reaction Intermediates. Febs J. V. 274 275 2007.
ISSN: ISSN 1742-464X
PubMed: 17222187
DOI: 10.1111/J.1742-4658.2006.05585.X