Chlorine in PDB 7t6c: E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip

All present enzymatic activity of E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip:
1.3.5.2;

The structure of E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip, PDB code: 7t6c was solved by S.M.Horwitz, J.A.Ambarian, K.M.Davis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.30 / 2.53
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.046, 169.328, 129.97, 90, 90, 90
R / Rfree (%)	20.3 / 22.6

The binding sites of Chlorine atom in the E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip (pdb code 7t6c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip, PDB code: 7t6c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:64.8 occ:1.00 CLC A:RLM503 0.0 64.8 1.0 CAN A:RLM503 1.8 58.9 1.0 CAI A:RLM503 2.7 59.1 1.0 CAP A:RLM503 2.8 54.3 1.0 OAA A:RLM503 3.0 51.0 1.0 CB A:LEU10 3.1 54.2 1.0 CD1 A:LEU10 3.5 38.1 1.0 CB A:ALA18 3.7 44.0 1.0 CG A:LEU10 3.9 44.6 1.0 CE1 A:PHE11 4.0 49.4 1.0 CAQ A:RLM503 4.1 65.0 1.0 CD1 A:PHE11 4.1 49.6 1.0 CAO A:RLM503 4.1 53.6 1.0 NH2 A:ARG102 4.3 46.9 1.0 CA A:LEU10 4.4 56.6 1.0 C A:LEU10 4.4 50.0 1.0 CG2 A:ILE322 4.5 50.8 1.0 O A:LEU10 4.5 52.2 1.0 CAJ A:RLM503 4.6 56.6 1.0 CD2 A:LEU10 4.6 48.1 1.0 OG1 A:THR22 4.8 59.8 1.0 OH A:TYR3 4.8 50.6 1.0 N A:PHE11 4.8 50.0 1.0 CA A:ALA18 4.9 47.5 1.0 C A:ALA18 5.0 52.2 1.0

Chlorine binding site 2 out of 4 in the E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:63.8 occ:1.00 CLD A:RLM503 0.0 63.8 1.0 CAO A:RLM503 1.8 53.6 1.0 CAJ A:RLM503 2.8 56.6 1.0 CAP A:RLM503 2.8 54.3 1.0 OAA A:RLM503 3.0 51.0 1.0 O A:PRO15 3.7 50.7 1.0 CB A:PRO15 3.8 46.6 1.0 CD2 A:LEU100 4.0 41.7 1.0 CG2 A:ILE322 4.1 50.8 1.0 CAQ A:RLM503 4.1 65.0 1.0 CAN A:RLM503 4.1 58.9 1.0 CA A:PRO15 4.2 46.8 1.0 C A:PRO15 4.3 50.3 1.0 CD1 A:ILE322 4.3 46.2 1.0 CD1 A:LEU109 4.4 40.8 1.0 CG1 A:ILE322 4.6 47.4 1.0 CD2 A:LEU109 4.6 41.9 1.0 CAI A:RLM503 4.6 59.1 1.0 CG A:LEU100 4.7 45.2 1.0 CB A:ILE322 4.9 47.0 1.0 NE A:ARG102 4.9 50.2 1.0 CD1 A:LEU100 5.0 41.7 1.0

Chlorine binding site 3 out of 4 in the E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:78.4 occ:1.00 CLC B:RLM503 0.0 78.4 1.0 CAN B:RLM503 1.8 66.4 1.0 CAI B:RLM503 2.7 62.2 1.0 CAP B:RLM503 2.8 66.1 1.0 OAA B:RLM503 3.1 70.0 1.0 CB B:PRO15 3.7 58.9 1.0 CD2 B:LEU109 3.8 48.1 1.0 CD2 B:LEU100 3.9 50.7 1.0 CA B:PRO15 4.0 62.0 1.0 CAQ B:RLM503 4.1 69.2 1.0 CD1 B:LEU109 4.1 44.6 1.0 O B:PRO15 4.1 61.6 1.0 CAO B:RLM503 4.2 68.4 1.0 CG2 B:ILE322 4.2 52.4 1.0 NE B:ARG102 4.3 66.8 1.0 C B:PRO15 4.4 64.0 1.0 CG B:LEU100 4.4 62.3 1.0 CG B:PRO15 4.5 63.7 1.0 CG B:LEU109 4.6 50.9 1.0 CAJ B:RLM503 4.6 66.6 1.0 CD1 B:ILE322 4.7 55.2 1.0 NH2 B:ARG102 4.8 63.0 1.0 CD1 B:LEU100 4.8 64.0 1.0 CG B:ARG102 4.9 68.5 1.0 CG1 B:ILE322 5.0 49.4 1.0

Chlorine binding site 4 out of 4 in the E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of E. Coli Dihydroorotate Dehydrogenase Bound to the Ubiquinone Surrogate Dcip within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:92.6 occ:1.00 CLD B:RLM503 0.0 92.6 1.0 CAO B:RLM503 1.8 68.4 1.0 CAJ B:RLM503 2.7 66.6 1.0 CAP B:RLM503 2.8 66.1 1.0 CB B:LEU10 3.0 68.9 1.0 OAA B:RLM503 3.1 70.0 1.0 CD1 B:LEU10 3.5 69.5 1.0 CG B:LEU10 3.5 69.3 1.0 CD2 B:LEU10 3.5 71.6 1.0 CB B:ALA18 3.6 63.1 1.0 CD1 B:PHE11 3.7 61.0 1.0 CE1 B:PHE11 3.8 59.8 1.0 C B:LEU10 3.9 66.9 1.0 O B:LEU10 4.0 65.9 1.0 CA B:LEU10 4.0 66.8 1.0 CAQ B:RLM503 4.1 69.2 1.0 CAN B:RLM503 4.2 66.4 1.0 N B:PHE11 4.4 66.3 1.0 CG2 B:ILE322 4.6 52.4 1.0 CAI B:RLM503 4.6 62.2 1.0 NH2 B:ARG102 4.8 63.0 1.0 CA B:ALA18 4.9 67.6 1.0 CA B:PHE11 4.9 67.1 1.0

S.M.Horwitz, T.C.Blue, J.A.Ambarian, S.Hoshino, M.R.Seyedsayamdost, K.M.Davis. Structural Insights Into Inhibition of the Drug Target Dihydroorotate Dehydrogenase By Bacterial Hydroxyalkylquinolines. Rsc Chem Biol V. 3 420 2022.
ISSN: ESSN 2633-0679
PubMed: 35441142
DOI: 10.1039/D1CB00255D