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Fluorine in PDB 4li7: Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide
Enzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide
All present enzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide:
2.4.2.30;
2.4.2.30;
Protein crystallography data
The structure of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide, PDB code: 4li7
was solved by
C.A.Kirby,
T.Stams,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 43.70 / 2.20 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 124.400, 44.000, 87.400, 90.00, 90.40, 90.00 |
| R / Rfree (%) | n/a / n/a |
Other elements in 4li7:
The structure of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide also contains other interesting chemical elements:
| Chlorine | (Cl) | 2 atoms |
| Sodium | (Na) | 2 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide
(pdb code 4li7). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide, PDB code: 4li7:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide, PDB code: 4li7:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 4li7
Go back to
Fluorine Binding Sites List in 4li7
Fluorine binding site 1 out
of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide
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 Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 4li7
Go back to
Fluorine Binding Sites List in 4li7
Fluorine binding site 2 out
of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide
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 Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide within 5.0Å range:
|
Reference:
M.D.Shultz,
A.K.Cheung,
C.A.Kirby,
B.Firestone,
J.Fan,
C.H.Chen,
Z.Chen,
D.N.Chin,
L.Dipietro,
A.Fazal,
Y.Feng,
P.D.Fortin,
T.Gould,
B.Lagu,
H.Lei,
F.Lenoir,
D.Majumdar,
E.Ochala,
M.G.Palermo,
L.Pham,
M.Pu,
T.Smith,
T.Stams,
R.C.Tomlinson,
B.B.Toure,
M.Visser,
R.M.Wang,
N.J.Waters,
W.Shao.
Identification of Nvp-TNKS656: the Use of Structure-Efficiency Relationships to Generate A Highly Potent, Selective, and Orally Active Tankyrase Inhibitor. J.Med.Chem. V. 56 6495 2013.
ISSN: ISSN 0022-2623
PubMed: 23844574
DOI: 10.1021/JM400807N
Page generated: Thu Aug 1 03:26:31 2024
ISSN: ISSN 0022-2623
PubMed: 23844574
DOI: 10.1021/JM400807N
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