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Atomistry » Fluorine » PDB 4l3o-4luv » 4li8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 4l3o-4luv » 4li8 » |
Fluorine in PDB 4li8: Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)AcetamideEnzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide
All present enzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide:
2.4.2.30; Protein crystallography data
The structure of Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide, PDB code: 4li8
was solved by
C.A.Kirby,
T.Stams,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 4li8:
The structure of Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide
(pdb code 4li8). 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 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide, PDB code: 4li8: Jump to Fluorine binding site number: 1; 2; Fluorine binding site 1 out of 2 in 4li8Go back to Fluorine Binding Sites List in 4li8
Fluorine binding site 1 out
of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide
Mono view Stereo pair view
Fluorine binding site 2 out of 2 in 4li8Go back to Fluorine Binding Sites List in 4li8
Fluorine binding site 2 out
of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor 2-[4-(4- Fluorobenzoyl)Piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4H- Pyrano[4,3-D]Pyrimidin-2-Yl)Methyl]-N-(Thiophen-2-Ylmethyl)Acetamide
Mono view Stereo pair view
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.
Page generated: Thu Aug 1 03:26:55 2024
ISSN: ISSN 0022-2623 PubMed: 23844574 DOI: 10.1021/JM400807N |
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