Chlorine in PDB 5del: Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59:
1.3.5.2;

The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59, PDB code: 5del was solved by M.Phillips, X.Deng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.96 / 2.20
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	85.046, 85.046, 137.704, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59 (pdb code 5del). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59, PDB code: 5del:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:34.0 occ:1.00 CL1 A:D59603 0.0 34.0 1.0 C1 A:D59603 1.7 26.8 1.0 C2 A:D59603 2.7 25.4 1.0 C6 A:D59603 2.7 25.8 1.0 H1 A:D59603 2.8 30.5 1.0 H2 A:D59603 2.8 31.0 1.0 HA2 A:GLY535 2.9 41.2 1.0 HA A:MET536 3.2 55.9 1.0 C A:GLY535 3.2 32.8 1.0 HD23 A:LEU531 3.3 39.5 1.0 HD11 A:LEU172 3.3 78.7 1.0 N A:MET536 3.3 48.4 1.0 HE2 A:MET536 3.4 52.2 1.0 HD12 A:LEU172 3.4 78.7 1.0 HB3 A:LEU531 3.5 42.0 1.0 CA A:GLY535 3.6 34.3 1.0 O A:GLY535 3.6 32.2 1.0 H A:MET536 3.6 58.1 1.0 HD22 A:LEU531 3.7 39.5 1.0 O A:LEU531 3.7 39.6 1.0 CD1 A:LEU172 3.7 65.6 1.0 CA A:MET536 3.8 46.5 1.0 SD A:MET536 3.9 43.6 1.0 HG2 A:MET536 3.9 56.5 1.0 CD2 A:LEU531 3.9 32.9 1.0 CE A:MET536 4.0 43.5 1.0 HD13 A:LEU172 4.0 78.7 1.0 C3 A:D59603 4.0 25.2 1.0 C5 A:D59603 4.0 24.1 1.0 HA3 A:GLY535 4.1 41.2 1.0 HE1 A:MET536 4.2 52.2 1.0 CG A:MET536 4.3 47.1 1.0 CB A:LEU531 4.3 35.0 1.0 HA A:LEU531 4.3 45.9 1.0 HZ A:PHE227 4.5 34.9 1.0 C4 A:D59603 4.5 24.5 1.0 C A:LEU531 4.5 39.2 1.0 H A:GLY535 4.5 42.3 1.0 HD13 A:LEU240 4.5 33.9 1.0 HD2 A:PHE188 4.6 50.5 1.0 N A:GLY535 4.6 35.2 1.0 CA A:LEU531 4.7 38.2 1.0 CB A:MET536 4.7 47.5 1.0 HD21 A:LEU531 4.7 39.5 1.0 CG A:LEU531 4.8 34.0 1.0 HD11 A:LEU240 4.8 33.9 1.0 HE3 A:MET536 4.8 52.2 1.0 O1 A:D59603 5.0 32.2 1.0 C A:MET536 5.0 46.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM59 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:28.5 occ:1.00 CL2 A:D59603 0.0 28.5 1.0 C5 A:D59603 1.7 24.1 1.0 C4 A:D59603 2.7 24.5 1.0 C6 A:D59603 2.7 25.8 1.0 H3 A:D59603 2.8 29.4 1.0 H2 A:D59603 2.8 31.0 1.0 HB3 A:PHE188 3.0 47.9 1.0 HD11 A:LEU197 3.3 35.6 1.0 HD23 A:LEU189 3.4 43.3 1.0 O A:PHE188 3.4 38.4 1.0 HE2 A:PHE227 3.4 33.6 1.0 HA A:LEU189 3.5 44.1 1.0 C A:PHE188 3.6 38.3 1.0 HG12 A:ILE237 3.7 31.1 1.0 HD12 A:LEU197 3.8 35.6 1.0 CB A:PHE188 3.9 39.9 1.0 CD1 A:LEU197 3.9 29.7 1.0 N A:LEU189 4.0 37.5 1.0 C1 A:D59603 4.0 26.8 1.0 C3 A:D59603 4.0 25.2 1.0 HB2 A:PHE188 4.0 47.9 1.0 HD11 A:ILE237 4.1 30.9 1.0 HG13 A:ILE237 4.1 31.1 1.0 HD13 A:LEU197 4.1 35.6 1.0 HE1 A:MET536 4.2 52.2 1.0 CA A:LEU189 4.2 36.8 1.0 CE2 A:PHE227 4.3 28.0 1.0 CD2 A:LEU189 4.3 36.0 1.0 CG1 A:ILE237 4.3 25.9 1.0 SG A:CYS233 4.4 30.9 1.0 HG A:CYS233 4.4 37.1 1.0 CA A:PHE188 4.4 39.3 1.0 H A:LEU189 4.4 45.0 1.0 HZ A:PHE227 4.4 34.9 1.0 HG A:LEU189 4.5 43.3 1.0 HD21 A:LEU189 4.5 43.3 1.0 HD2 A:PHE188 4.5 50.5 1.0 C2 A:D59603 4.5 25.4 1.0 HA3 A:GLY192 4.7 45.4 1.0 HD11 A:LEU240 4.7 33.9 1.0 CD1 A:ILE237 4.7 25.7 1.0 CZ A:PHE227 4.8 29.1 1.0 H A:GLY192 4.8 45.8 1.0 CG A:LEU189 4.9 36.0 1.0 HA A:PHE188 4.9 47.1 1.0 HD22 A:LEU189 4.9 43.3 1.0 HD21 A:LEU197 5.0 38.2 1.0

X.Deng, D.Matthews, P.K.Rathod, M.A.Phillips. The X-Ray Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound to A Potent and Selective N-Phenylbenzamide Inhibitor Reveals Novel Binding-Site Interactions. Acta Crystallogr.,Sect.F V. 71 553 2015.
ISSN: ESSN 2053-230X
PubMed: 25945708
DOI: 10.1107/S2053230X15000989