Chlorine in PDB 3zwt: Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor

All present enzymatic activity of Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor:
1.3.3.1; 1.3.5.2;

The structure of Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor, PDB code: 3zwt was solved by P.A.Acklam, M.R.Parsons, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.63 / 1.55
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.790, 90.790, 123.491, 90.00, 90.00, 120.00
R / Rfree (%)	15.939 / 17.744

The binding sites of Chlorine atom in the Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor (pdb code 3zwt). 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 Human Dihydroorotate Dehydrogenase with A Bound Inhibitor, PDB code: 3zwt:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:31.6 occ:0.77 CL1 A:KFZ1401 0.0 31.6 0.8 CAQ A:KFZ1401 1.7 28.0 0.8 CAS A:KFZ1401 2.7 26.0 0.8 CAF A:KFZ1401 2.7 28.9 0.8 CAJ A:KFZ1401 3.0 24.6 0.8 SAN A:KFZ1401 3.5 19.4 0.8 CG A:PRO364 3.7 18.1 1.0 CD A:PRO364 3.8 16.9 1.0 CAG A:KFZ1401 4.0 28.3 0.8 CAE A:KFZ1401 4.0 29.3 0.8 OG1 A:THR63 4.2 15.8 1.0 CB A:ALA59 4.2 14.4 1.0 CAO A:KFZ1401 4.5 30.0 0.8 CA A:ALA59 4.6 15.1 1.0 CD2 A:LEU68 4.7 44.2 1.0 CE A:MET111 4.7 23.9 1.0 O A:ALA59 4.7 15.9 1.0 SD A:MET43 4.8 53.0 1.0 N A:PRO364 4.9 16.3 1.0 CAT A:KFZ1401 5.0 15.4 0.8

Chlorine binding site 2 out of 3 in the Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:33.0 occ:0.77 CL2 A:KFZ1401 0.0 33.0 0.8 CAO A:KFZ1401 1.7 30.0 0.8 CAG A:KFZ1401 2.7 28.3 0.8 CAE A:KFZ1401 2.7 29.3 0.8 CG A:GLN47 3.8 47.8 1.0 O A:ALA55 3.9 16.9 1.0 CAS A:KFZ1401 4.0 26.0 0.8 CAF A:KFZ1401 4.0 28.9 0.8 CB A:LEU46 4.2 53.0 1.0 CB A:ALA55 4.3 18.5 1.0 CA A:ALA55 4.4 17.0 1.0 CAQ A:KFZ1401 4.5 28.0 0.8 CD2 A:LEU58 4.5 27.7 1.0 CG A:MET43 4.5 56.4 1.0 CD A:GLN47 4.6 46.8 1.0 O A:MET43 4.6 56.9 1.0 C A:ALA55 4.6 16.8 1.0 NE2 A:GLN47 4.6 43.3 1.0 N A:GLN47 4.7 50.6 1.0 CB A:LEU58 4.8 19.2 1.0 CD1 A:LEU46 4.8 53.4 1.0 C A:LEU46 4.9 51.8 1.0 N A:ALA59 4.9 15.5 1.0 CG A:LEU58 4.9 23.3 1.0 CB A:ALA59 5.0 14.4 1.0 CB A:GLN47 5.0 49.4 1.0

Chlorine binding site 3 out of 3 in the Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Dihydroorotate Dehydrogenase with A Bound Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1404 b:14.4 occ:1.00 O A:HOH2085 3.2 16.4 1.0 NE2 A:GLN165 3.4 14.1 1.0 CE1 A:HIS248 3.6 16.9 1.0 O A:HOH2091 3.6 40.9 1.0 CB A:PRO204 3.8 9.5 1.0 ND1 A:HIS248 3.8 14.6 1.0 OE1 A:GLN165 4.2 15.1 1.0 NE2 A:HIS248 4.2 13.9 1.0 CD A:GLN165 4.3 14.7 1.0 O A:PRO204 4.4 10.8 1.0 CG A:HIS248 4.6 13.6 1.0 C A:PRO204 4.7 10.1 1.0 CG A:PRO204 4.7 11.6 1.0 CD2 A:HIS248 4.8 14.6 1.0 CA A:PRO204 4.9 10.0 1.0

P.T.P.Bedingfield, D.Cowen, P.A.Acklam, F.Cunningham, M.R.Parsons, G.A.Mcconkey, C.W.G.Fishwick, A.P.Johnson. Factors Influencing the Specificity of Inhibitor Binding to the Human and Malaria Parasite Dihydroorotate Dehydrogenases. J.Med.Chem. V. 55 5841 2012.
ISSN: ISSN 0022-2623
PubMed: 22621375
DOI: 10.1021/JM300157N