Atomistry » Chlorine » PDB 6cdr-6cod » 6cjf
Atomistry »
  Chlorine »
    PDB 6cdr-6cod »
      6cjf »

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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy