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Fluorine in PDB 6bg5: Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1
Enzymatic activity of Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1
All present enzymatic activity of Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1:
3.2.1.17;
3.2.1.17;
Protein crystallography data
The structure of Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1, PDB code: 6bg5
was solved by
R.K.Guy,
B.A.Schulman,
D.C.Scott,
J.T.Hammill,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 49.17 / 1.10 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 34.944, 96.763, 59.279, 90.00, 105.61, 90.00 |
| R / Rfree (%) | 14.6 / 17.2 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1
(pdb code 6bg5). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1, PDB code: 6bg5:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1, PDB code: 6bg5:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 6bg5
Go back to
Fluorine Binding Sites List in 6bg5
Fluorine binding site 1 out
of 3 in the Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1 within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 6bg5
Go back to
Fluorine Binding Sites List in 6bg5
Fluorine binding site 2 out
of 3 in the Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1 within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 6bg5
Go back to
Fluorine Binding Sites List in 6bg5
Fluorine binding site 3 out
of 3 in the Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of 1-(Benzo[D][1,3]Dioxol-5-Ylmethyl)-1-(1-Propylpiperidin- 4-Yl)-3-(3-(Trifluoromethyl)Phenyl)Urea Bound to DCN1 within 5.0Å range:
|
Reference:
J.T.Hammill,
D.C.Scott,
J.Min,
M.C.Connelly,
G.Holbrook,
F.Zhu,
A.Matheny,
L.Yang,
B.Singh,
B.A.Schulman,
R.K.Guy.
Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J. Med. Chem. V. 61 2680 2018.
ISSN: ISSN 1520-4804
PubMed: 29547696
DOI: 10.1021/ACS.JMEDCHEM.7B01277
Page generated: Thu Aug 1 18:08:13 2024
ISSN: ISSN 1520-4804
PubMed: 29547696
DOI: 10.1021/ACS.JMEDCHEM.7B01277
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