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Chlorine in PDB 6cjf: Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43

Enzymatic activity of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43

All present enzymatic activity of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43:
1.3.5.2;

Protein crystallography data

The structure of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43, PDB code: 6cjf was solved by E.M.Petrunak, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.47 / 1.63
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 50.752, 51.527, 65.088, 89.15, 81.61, 76.44
R / Rfree (%) 16.3 / 18.9

Other elements in 6cjf:

The structure of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 (pdb code 6cjf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43, PDB code: 6cjf:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6cjf

Go back to Chlorine Binding Sites List in 6cjf
Chlorine binding site 1 out of 4 in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43


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 Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:18.8
occ:0.66
 CL07 A:F54503 0.0 18.8 0.7
C04 A:F54503 1.2 21.2 0.3
C06 A:F54503 1.8 21.4 0.7
C03 A:F54503 2.1 22.4 0.3
C08 A:F54503 2.4 18.7 0.3
C08 A:F54503 2.7 19.9 0.7
N05 A:F54503 2.7 20.0 0.7
C09 A:F54503 3.0 17.0 1.0
OG1 A:THR63 3.0 16.4 1.0
C10 A:F54503 3.1 12.8 1.0
C02 A:F54503 3.4 21.1 0.3
C06 A:F54503 3.6 18.3 0.3
O A:ALA59 3.7 14.6 1.0
N05 A:F54503 3.9 23.2 0.3
C02 A:F54503 4.0 22.8 0.7
C04 A:F54503 4.0 8.0 0.7
CB A:ALA59 4.1 10.8 1.0
C12 A:F54503 4.1 17.3 1.0
CA A:ALA59 4.2 13.3 1.0
CE A:MET111 4.2 19.5 1.0
C11 A:F54503 4.2 13.3 1.0
C A:ALA59 4.3 13.1 1.0
CB A:THR63 4.5 14.7 1.0
CG A:PRO364 4.5 15.7 1.0
C03 A:F54503 4.5 23.1 0.7
C01 A:F54503 4.6 27.5 0.3
N A:THR63 4.8 16.6 1.0
CZ A:PHE98 4.8 9.1 1.0
CD A:PRO364 4.9 14.8 1.0
CD2 A:PHE62 4.9 34.5 1.0
CA A:THR63 5.0 12.4 1.0
C13 A:F54503 5.0 11.8 1.0

Chlorine binding site 2 out of 4 in 6cjf

Go back to Chlorine Binding Sites List in 6cjf
Chlorine binding site 2 out of 4 in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43


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 Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:24.1
occ:0.34
 CL07 A:F54503 0.0 24.1 0.3
C04 A:F54503 1.2 8.0 0.7
C06 A:F54503 1.8 18.3 0.3
C03 A:F54503 1.9 23.1 0.7
C08 A:F54503 2.5 19.9 0.7
N05 A:F54503 2.7 23.2 0.3
C08 A:F54503 2.7 18.7 0.3
SD A:MET43 3.1 13.1 1.0
C09 A:F54503 3.1 17.0 1.0
C02 A:F54503 3.2 22.8 0.7
C12 A:F54503 3.3 17.3 1.0
CD1 A:LEU46 3.5 17.1 1.0
C06 A:F54503 3.6 21.4 0.7
CE A:MET43 3.8 14.4 1.0
N05 A:F54503 3.9 20.0 0.7
CE2 A:TYR38 3.9 19.1 1.0
C02 A:F54503 3.9 21.1 0.3
C04 A:F54503 4.0 21.2 0.3
CD2 A:LEU42 4.1 28.1 1.0
CD2 A:TYR38 4.1 15.5 1.0
C10 A:F54503 4.2 12.8 1.0
CD A:PRO364 4.3 14.8 1.0
CG A:LEU42 4.4 20.5 1.0
C13 A:ZWI504 4.4 32.5 1.0
C01 A:F54503 4.4 24.6 0.7
C13 A:F54503 4.4 11.8 1.0
C03 A:F54503 4.5 22.4 0.3
C11 A:ZWI504 4.5 35.5 1.0
C12 A:ZWI504 4.5 38.1 1.0
CG A:MET43 4.8 13.1 1.0
C9 A:ZWI504 4.9 37.4 1.0
CG A:LEU46 4.9 19.0 1.0

Chlorine binding site 3 out of 4 in 6cjf

Go back to Chlorine Binding Sites List in 6cjf
Chlorine binding site 3 out of 4 in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:21.7
occ:0.77
 CL07 B:F54503 0.0 21.7 0.8
C04 B:F54503 1.3 19.7 0.2
C06 B:F54503 1.8 21.0 0.8
C03 B:F54503 2.2 21.9 0.2
C08 B:F54503 2.5 17.8 0.2
C08 B:F54503 2.7 18.1 0.8
N05 B:F54503 2.7 20.7 0.8
C09 B:F54503 3.0 17.1 1.0
OG1 B:THR63 3.0 15.1 1.0
C10 B:F54503 3.1 14.0 1.0
O B:HOH732 3.4 33.6 1.0
C02 B:F54503 3.5 21.3 0.2
C06 B:F54503 3.7 17.6 0.2
O B:ALA59 3.7 12.9 1.0
C02 B:F54503 3.9 21.4 0.8
C04 B:F54503 4.0 9.6 0.8
N05 B:F54503 4.0 22.6 0.2
C12 B:F54503 4.1 14.5 1.0
CB B:ALA59 4.1 11.9 1.0
CA B:ALA59 4.2 12.8 1.0
C11 B:F54503 4.2 12.2 1.0
C B:ALA59 4.3 11.8 1.0
CE B:MET111 4.3 20.3 1.0
CB B:THR63 4.4 10.8 1.0
C03 B:F54503 4.5 23.6 0.8
CG B:PRO364 4.6 16.8 1.0
C01 B:F54503 4.7 27.2 0.2
N B:THR63 4.7 14.3 1.0
CZ B:PHE98 4.9 10.7 1.0
CD2 B:PHE62 4.9 31.1 1.0
CA B:THR63 4.9 11.7 1.0
C13 B:F54503 5.0 11.5 1.0
CD B:PRO364 5.0 16.9 1.0

Chlorine binding site 4 out of 4 in 6cjf

Go back to Chlorine Binding Sites List in 6cjf
Chlorine binding site 4 out of 4 in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:25.8
occ:0.23
 CL07 B:F54503 0.0 25.8 0.2
C04 B:F54503 1.3 9.6 0.8
C06 B:F54503 1.8 17.6 0.2
C03 B:F54503 2.1 23.6 0.8
C08 B:F54503 2.5 18.1 0.8
N05 B:F54503 2.7 22.6 0.2
C08 B:F54503 2.7 17.8 0.2
SD B:MET43 3.1 14.6 1.0
C09 B:F54503 3.1 17.1 1.0
C12 B:F54503 3.2 14.5 1.0
CD1 B:LEU46 3.3 19.8 1.0
C02 B:F54503 3.4 21.4 0.8
C06 B:F54503 3.6 21.0 0.8
CE B:MET43 3.8 15.2 1.0
C02 B:F54503 3.9 21.3 0.2
C04 B:F54503 4.0 19.7 0.2
N05 B:F54503 4.0 20.7 0.8
CE2 B:TYR38 4.1 18.8 1.0
CD2 B:LEU42 4.2 34.8 1.0
CG B:LEU42 4.2 23.4 1.0
C10 B:F54503 4.2 14.0 1.0
CD2 B:TYR38 4.3 22.2 1.0
C12 B:ZWI504 4.3 34.0 1.0
C13 B:F54503 4.3 11.5 1.0
C9 B:ZWI504 4.5 32.3 1.0
C03 B:F54503 4.5 21.9 0.2
CD B:PRO364 4.6 16.9 1.0
C01 B:F54503 4.6 28.0 0.8
C11 B:ZWI504 4.7 39.7 1.0
CG B:LEU46 4.8 16.5 1.0
CG B:MET43 4.8 14.5 1.0
CD1 B:LEU42 4.9 27.2 1.0
C13 B:ZWI504 5.0 32.6 1.0

Reference:

J.T.Madak, C.R.Cuthbertson, Y.Miyata, S.Tamura, E.M.Petrunak, J.A.Stuckey, Y.Han, M.He, D.Sun, H.D.Showalter, N.Neamati. Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids As Inhibitors of Dihydroorotate Dehydrogenase. J. Med. Chem. V. 61 5162 2018.
ISSN: ISSN 1520-4804
PubMed: 29727569
DOI: 10.1021/ACS.JMEDCHEM.7B01862
Page generated: Fri Jul 26 23:32:35 2024

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