Chlorine in PDB 3fj6: Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2

All present enzymatic activity of Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2:
1.3.3.1;

The structure of Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2, PDB code: 3fj6 was solved by T.Heikkila, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.82 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.013, 91.013, 123.207, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 20.4

The binding sites of Chlorine atom in the Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2 (pdb code 3fj6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2, PDB code: 3fj6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl399 b:21.2 occ:1.00 CLAE A:CIH399 0.0 21.2 1.0 CAS A:CIH399 1.7 19.8 1.0 CAJ A:CIH399 2.7 19.8 1.0 CAV A:CIH399 2.7 18.7 1.0 CAW A:CIH399 3.1 17.9 1.0 CAM A:CIH399 3.3 18.2 1.0 SD A:MET43 3.4 20.6 1.0 CD A:PRO364 3.6 15.1 1.0 CE2 A:TYR38 3.6 26.4 1.0 CD2 A:TYR38 3.9 25.7 1.0 CD2 A:LEU42 3.9 28.5 1.0 CAH A:CIH399 4.0 19.0 1.0 CAL A:CIH399 4.0 18.6 1.0 CAT A:CIH399 4.1 18.0 1.0 CE A:MET43 4.2 18.9 1.0 CAK A:CIH399 4.4 18.8 1.0 CG A:PRO364 4.4 15.6 1.0 CA A:GLY363 4.4 15.2 1.0 CAI A:CIH399 4.5 19.7 1.0 CZ A:TYR38 4.9 27.3 1.0 N A:PRO364 4.9 15.2 1.0 CD1 A:LEU42 4.9 29.1 1.0 CD2 A:LEU46 4.9 29.6 1.0 CLAF A:CIH399 4.9 18.9 1.0

Chlorine binding site 2 out of 2 in the Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Dihydroorotate Dehydrogenase in Complex with A Leflunomide Derivative Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl399 b:18.9 occ:1.00 CLAF A:CIH399 0.0 18.9 1.0 CAT A:CIH399 1.7 18.0 1.0 CAN A:CIH399 2.7 17.6 1.0 CAW A:CIH399 2.7 17.9 1.0 CAV A:CIH399 3.1 18.7 1.0 CAL A:CIH399 3.2 18.6 1.0 CG A:LEU359 3.4 17.5 1.0 CD2 A:LEU359 3.8 15.6 1.0 CG A:PRO364 3.8 15.6 1.0 CD A:PRO364 3.8 15.1 1.0 CE A:MET111 3.9 17.1 1.0 CD1 A:LEU359 4.0 15.9 1.0 CAU A:CIH399 4.0 17.5 1.0 CAM A:CIH399 4.0 18.2 1.0 CAS A:CIH399 4.1 19.8 1.0 CAI A:CIH399 4.3 19.7 1.0 CZ A:PHE98 4.3 16.2 1.0 CE1 A:PHE98 4.3 15.1 1.0 N A:PRO364 4.3 15.2 1.0 SD A:MET111 4.4 16.2 1.0 CAK A:CIH399 4.5 18.8 1.0 CB A:ALA59 4.5 14.8 1.0 CB A:LEU359 4.5 13.8 1.0 O A:LEU359 4.6 14.1 1.0 OG1 A:THR63 4.7 17.8 1.0 CA A:GLY363 4.8 15.2 1.0 C A:GLY363 4.8 15.2 1.0 CA A:PRO364 4.9 15.3 1.0 OAC A:CIH399 4.9 20.4 1.0 CLAE A:CIH399 4.9 21.2 1.0 CB A:PRO364 4.9 15.2 1.0 CAJ A:CIH399 5.0 19.8 1.0

M.Davies, T.Heikkila, G.A.Mcconkey, C.W.G.Fishwick, M.R.Parsons, A.P.Johnson. Structure-Based Design, Synthesis, and Characterization of Inhibitors of Human and Plasmodium Falciparum Dihydroorotate Dehydrogenases J.Med.Chem. V. 52 2683 2009.
ISSN: ISSN 0022-2623
PubMed: 19351152
DOI: 10.1021/JM800963T