Chlorine in PDB 3kvk: Crystal Structure of Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution

All present enzymatic activity of Crystal Structure of Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution:
1.3.5.2;

The structure of Crystal Structure of Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution, PDB code: 3kvk was solved by L.Mclean, Y.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.56 / 2.05
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.908, 90.908, 123.077, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 20.6

The binding sites of Chlorine atom in the Crystal Structure of Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution (pdb code 3kvk). 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 Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution, PDB code: 3kvk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution


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 Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:19.1 occ:1.00 CLAT A:6X1401 0.0 19.1 1.0 CAQ A:6X1401 1.7 25.5 1.0 CAS A:6X1401 2.7 24.1 1.0 CAO A:6X1401 2.7 24.2 1.0 SD A:MET43 3.5 34.6 1.0 CAR A:6X1401 4.0 23.3 1.0 CAN A:6X1401 4.0 25.2 1.0 CD2 A:LEU46 4.1 51.5 1.0 CE2 A:TYR38 4.2 43.6 1.0 CE A:MET43 4.2 33.3 1.0 CD A:PRO364 4.3 26.1 1.0 CAP A:6X1401 4.5 23.0 1.0 CD2 A:TYR38 4.6 42.9 1.0 CD2 A:LEU42 4.8 48.5 1.0 CA A:GLY363 4.9 24.5 1.0 CG A:PRO364 4.9 25.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution


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 Human Dihydroorotate Dehydrogenase (Dhodh) with Amino-Benzoic Acid Inhibitor 641 at 2.05A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:15.7 occ:1.00 CLAU A:6X1401 0.0 15.7 1.0 CAR A:6X1401 1.7 23.3 1.0 CAS A:6X1401 2.7 24.1 1.0 CAP A:6X1401 2.7 23.0 1.0 CD2 A:LEU359 3.6 24.5 1.0 CG A:LEU359 3.8 25.5 1.0 CZ A:PHE98 3.8 19.8 1.0 CAQ A:6X1401 4.0 25.5 1.0 CAN A:6X1401 4.0 25.2 1.0 CE A:MET111 4.1 30.9 1.0 OG1 A:THR63 4.1 26.5 1.0 CD1 A:LEU359 4.1 23.0 1.0 CD1 A:LEU68 4.2 61.7 1.0 CE1 A:PHE98 4.2 20.1 1.0 CB A:ALA59 4.2 22.8 1.0 SD A:MET111 4.3 31.6 1.0 CAO A:6X1401 4.5 24.2 1.0 CG A:PRO364 4.5 25.4 1.0 CE2 A:PHE98 4.6 20.5 1.0 OAM A:6X1401 4.8 25.3 1.0 CD A:PRO364 4.8 26.1 1.0 O A:ALA59 4.9 25.5 1.0

L.R.Mclean, Y.Zhang, W.Degnen, J.Peppard, D.Cabel, C.Zou, J.T.Tsay, A.Subramaniam, R.J.Vaz, Y.Li. Discovery of Novel Inhibitors For Dhodh Via Virtual Screening and X-Ray Crystallographic Structures. Bioorg.Med.Chem.Lett. V. 20 1981 2010.
ISSN: ISSN 0960-894X
PubMed: 20153645
DOI: 10.1016/J.BMCL.2010.01.115