Chlorine in PDB 2iz1: 6PDH Complexed with Pex Inhibitor Synchrotron Data

All present enzymatic activity of 6PDH Complexed with Pex Inhibitor Synchrotron Data:
1.1.1.44;

The structure of 6PDH Complexed with Pex Inhibitor Synchrotron Data, PDB code: 2iz1 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)	34.08 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.069, 104.879, 240.542, 90.00, 98.31, 90.00
R / Rfree (%)	13.7 / 19.8

The binding sites of Chlorine atom in the 6PDH Complexed with Pex Inhibitor Synchrotron Data (pdb code 2iz1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 6PDH Complexed with Pex Inhibitor Synchrotron Data, PDB code: 2iz1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the 6PDH Complexed with Pex Inhibitor Synchrotron Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 6PDH Complexed with Pex Inhibitor Synchrotron Data within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1471 b:20.3 occ:1.00 O B:HOH2337 2.9 52.2 1.0 N B:GLY129 3.2 18.0 1.0 N B:ILE367 3.3 14.1 1.0 O B:HOH2335 3.5 23.2 1.0 CB B:SER128 3.6 17.2 1.0 CE1 B:HIS187 3.7 18.1 1.0 CA B:CYS366 3.7 14.5 1.0 CE2 A:PHE450 3.8 16.1 0.5 CB B:ILE367 3.9 14.2 1.0 CG2 B:ILE367 3.9 14.0 1.0 CB B:CYS366 4.0 14.4 1.0 C B:CYS366 4.0 14.5 1.0 CA B:GLY129 4.0 17.6 1.0 CA B:SER128 4.1 17.2 1.0 CZ A:PHE450 4.1 16.2 0.5 C B:SER128 4.1 17.7 1.0 NE2 B:HIS187 4.1 18.4 1.0 CA B:ILE367 4.2 13.8 1.0 OG B:SER128 4.2 17.0 1.0 NZ B:LYS184 4.5 15.5 1.0 N B:GLY130 4.7 18.4 1.0 C B:GLY129 4.7 18.3 1.0 ND1 B:HIS187 4.8 17.9 1.0 OE1 B:GLU191 4.9 22.4 1.0 O B:GLY365 4.9 14.2 1.0 CD2 A:PHE450 4.9 16.1 0.5 N B:CYS366 4.9 13.9 1.0

Chlorine binding site 2 out of 4 in the 6PDH Complexed with Pex Inhibitor Synchrotron Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 6PDH Complexed with Pex Inhibitor Synchrotron Data within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1472 b:17.4 occ:1.00 O B:HOH2126 2.9 24.4 1.0 O B:HOH2333 3.0 23.1 1.0 N B:ASN177 3.2 13.6 1.0 ND2 B:ASN112 3.4 14.5 1.0 C B:GLY144 3.4 12.0 1.0 N B:GLN145 3.5 12.2 1.0 O B:HOH2249 3.6 36.1 1.0 O B:GLY144 3.6 12.4 1.0 OD1 B:ASN112 3.8 14.6 1.0 CB B:ALA176 3.8 13.3 1.0 CA B:GLN145 3.9 12.7 1.0 CG B:GLN145 3.9 11.9 1.0 CA B:GLY144 3.9 11.6 1.0 CD B:GLN145 4.0 12.3 1.0 CA B:ASN177 4.0 13.5 1.0 CG B:ASN112 4.0 14.7 1.0 CA B:ALA176 4.0 13.5 1.0 C B:ALA176 4.1 13.7 1.0 NE2 B:GLN145 4.3 10.8 1.0 OE1 B:GLN145 4.3 11.8 1.0 CB B:ASN177 4.4 13.1 1.0 CB B:GLN145 4.5 12.2 1.0 ND2 B:ASN177 4.8 13.4 1.0 O B:HOH2294 4.8 24.8 1.0 O B:HOH2044 4.8 34.0 1.0 N B:GLY144 4.8 11.6 1.0 O B:HOH2248 4.9 36.0 1.0 O B:HOH2290 4.9 36.7 1.0

Chlorine binding site 3 out of 4 in the 6PDH Complexed with Pex Inhibitor Synchrotron Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 6PDH Complexed with Pex Inhibitor Synchrotron Data within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1471 b:19.7 occ:1.00 N C:GLY129 3.2 12.5 1.0 N C:ILE367 3.3 12.5 1.0 O C:HOH2310 3.5 49.1 1.0 O C:HOH2308 3.5 15.5 1.0 CB C:SER128 3.6 11.6 1.0 CG2 C:ILE367 3.7 14.3 1.0 CA C:CYS366 3.7 12.6 1.0 CE1 C:HIS187 3.8 11.5 1.0 CB C:ILE367 3.8 13.4 1.0 CA C:GLY129 3.9 12.8 1.0 CB C:CYS366 4.0 12.2 1.0 CA C:SER128 4.0 12.1 1.0 C C:CYS366 4.0 12.8 1.0 C C:SER128 4.1 12.3 1.0 OG C:SER128 4.1 12.7 1.0 CA C:ILE367 4.2 12.9 1.0 NE2 C:HIS187 4.3 11.4 1.0 NZ C:LYS184 4.4 12.8 1.0 C C:GLY129 4.7 13.5 1.0 N C:GLY130 4.7 14.2 1.0 ND1 C:HIS187 4.8 11.0 1.0 OE1 C:GLU191 4.9 19.3 1.0 O C:GLY365 4.9 11.5 1.0 N C:CYS366 5.0 11.9 1.0

Chlorine binding site 4 out of 4 in the 6PDH Complexed with Pex Inhibitor Synchrotron Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 6PDH Complexed with Pex Inhibitor Synchrotron Data within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1472 b:11.7 occ:1.00 O C:HOH2108 3.0 15.9 1.0 O C:HOH2307 3.0 16.9 1.0 N C:ASN177 3.1 8.1 1.0 C C:GLY144 3.4 10.4 1.0 N C:GLN145 3.4 10.3 1.0 ND2 C:ASN112 3.4 11.8 1.0 OD1 C:ASN112 3.6 12.5 1.0 O C:GLY144 3.7 10.4 1.0 O C:HOH2218 3.7 31.4 1.0 CA C:GLY144 3.8 9.9 1.0 CB C:ALA176 3.8 7.9 1.0 CA C:GLN145 3.9 10.6 1.0 CG C:ASN112 3.9 11.5 1.0 CA C:ALA176 3.9 8.5 1.0 CA C:ASN177 3.9 7.7 1.0 CG C:GLN145 4.0 9.4 1.0 CD C:GLN145 4.0 9.9 1.0 C C:ALA176 4.0 8.3 1.0 OE1 C:GLN145 4.2 9.6 1.0 NE2 C:GLN145 4.3 10.8 1.0 CB C:ASN177 4.4 7.2 1.0 CB C:GLN145 4.5 10.5 1.0 N C:GLY144 4.7 10.3 1.0 O C:HOH2035 4.7 42.4 1.0 ND2 C:ASN177 4.8 6.5 1.0 O C:HOH2219 4.9 30.2 1.0 O C:HOH2266 4.9 13.0 1.0 O C:HOH2107 4.9 44.2 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