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Fluorine in PDB 2p4i: Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor

Enzymatic activity of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor

All present enzymatic activity of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor, PDB code: 2p4i was solved by S.F.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.262, 63.189, 175.571, 90.00, 90.00, 90.00
R / Rfree (%) 24.6 / 30.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor (pdb code 2p4i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor, PDB code: 2p4i:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2p4i

Go back to Fluorine Binding Sites List in 2p4i
Fluorine binding site 1 out of 6 in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:37.5
occ:1.00
 F2 A:MR9301 0.0 37.5 1.0
C25 A:MR9301 1.3 38.2 1.0
F3 A:MR9301 2.1 39.1 1.0
F1 A:MR9301 2.1 38.2 1.0
C23 A:MR9301 2.3 37.1 1.0
C22 A:MR9301 3.0 37.0 1.0
C24 A:MR9301 3.3 36.9 1.0
CD2 A:HIS962 3.7 38.9 1.0
CG2 A:ILE980 3.7 37.6 1.0
NE2 A:HIS962 3.8 39.4 1.0
CD1 A:LEU955 3.9 38.6 1.0
C A:ALA981 4.0 42.1 1.0
CE2 A:PHE960 4.0 40.9 1.0
CZ A:PHE960 4.1 40.1 1.0
O A:ALA981 4.1 42.1 1.0
C21 A:MR9301 4.2 37.4 1.0
CA A:ALA981 4.2 41.2 1.0
CB A:ILE980 4.3 39.0 1.0
CB A:ASP982 4.3 44.2 1.0
O A:ILE980 4.3 39.9 1.0
C A:ILE980 4.3 39.8 1.0
N A:ASP982 4.3 43.1 1.0
N A:ALA981 4.4 40.2 1.0
C19 A:MR9301 4.4 38.5 1.0
C20 A:MR9301 4.8 38.8 1.0
CG A:HIS962 4.9 39.9 1.0
CA A:ASP982 4.9 44.3 1.0

Fluorine binding site 2 out of 6 in 2p4i

Go back to Fluorine Binding Sites List in 2p4i
Fluorine binding site 2 out of 6 in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:39.1
occ:1.00
 F3 A:MR9301 0.0 39.1 1.0
C25 A:MR9301 1.3 38.2 1.0
F2 A:MR9301 2.1 37.5 1.0
F1 A:MR9301 2.2 38.2 1.0
C23 A:MR9301 2.3 37.1 1.0
C22 A:MR9301 2.8 37.0 1.0
CD1 A:LEU879 3.4 58.2 1.0
CD1 A:LEU955 3.4 38.6 1.0
C24 A:MR9301 3.5 36.9 1.0
CD2 A:LEU955 3.8 38.4 1.0
CD2 A:LEU879 3.9 57.3 1.0
C21 A:MR9301 4.2 37.4 1.0
CG A:LEU879 4.2 57.8 1.0
CG A:LEU955 4.3 39.1 1.0
CZ A:PHE960 4.4 40.1 1.0
CE2 A:PHE960 4.4 40.9 1.0
C19 A:MR9301 4.7 38.5 1.0
CB A:ILE885 4.7 45.8 1.0
CG2 A:ILE885 4.8 45.5 1.0
O A:ILE980 4.8 39.9 1.0
CE1 A:PHE960 4.9 39.6 1.0
C20 A:MR9301 4.9 38.8 1.0
CD2 A:PHE960 5.0 40.1 1.0
CD1 A:ILE885 5.0 45.8 1.0
CB A:LEU879 5.0 57.7 1.0
CG1 A:ILE886 5.0 47.8 1.0
CG2 A:ILE980 5.0 37.6 1.0

Fluorine binding site 3 out of 6 in 2p4i

Go back to Fluorine Binding Sites List in 2p4i
Fluorine binding site 3 out of 6 in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:38.2
occ:1.00
 F1 A:MR9301 0.0 38.2 1.0
C25 A:MR9301 1.3 38.2 1.0
F2 A:MR9301 2.1 37.5 1.0
F3 A:MR9301 2.2 39.1 1.0
C23 A:MR9301 2.4 37.1 1.0
C24 A:MR9301 2.8 36.9 1.0
O A:ILE980 2.8 39.9 1.0
C A:ILE980 3.4 39.8 1.0
CG1 A:ILE886 3.5 47.8 1.0
C22 A:MR9301 3.7 37.0 1.0
CA A:ALA981 3.7 41.2 1.0
N A:ALA981 3.8 40.2 1.0
CB A:ILE980 4.0 39.0 1.0
C19 A:MR9301 4.2 38.5 1.0
C A:ALA981 4.2 42.1 1.0
CG2 A:ILE980 4.2 37.6 1.0
N A:ILE886 4.2 47.6 1.0
CB A:ILE885 4.3 45.8 1.0
CD1 A:ILE886 4.3 46.5 1.0
CA A:ILE980 4.4 39.0 1.0
O2 A:MR9301 4.5 41.5 1.0
CD1 A:LEU955 4.5 38.6 1.0
N A:ASP982 4.6 43.1 1.0
CB A:ILE886 4.6 48.5 1.0
CD1 A:LEU879 4.7 58.2 1.0
O A:ALA981 4.7 42.1 1.0
CG2 A:ILE885 4.8 45.5 1.0
CA A:ILE885 4.8 46.0 1.0
C21 A:MR9301 4.8 37.4 1.0
CG2 A:ILE886 4.8 47.5 1.0
CB A:ALA981 4.9 40.7 1.0

Fluorine binding site 4 out of 6 in 2p4i

Go back to Fluorine Binding Sites List in 2p4i
Fluorine binding site 4 out of 6 in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:52.5
occ:1.00
 F2 B:MR9302 0.0 52.5 1.0
C25 B:MR9302 1.3 54.3 1.0
F1 B:MR9302 2.1 52.7 1.0
F3 B:MR9302 2.1 52.1 1.0
C23 B:MR9302 2.3 55.6 1.0
O B:ALA981 2.9 43.4 1.0
C B:ALA981 3.1 43.6 1.0
C24 B:MR9302 3.2 55.2 1.0
C22 B:MR9302 3.2 56.1 1.0
NE2 B:HIS962 3.2 41.6 1.0
CG2 B:ILE980 3.4 38.5 1.0
CA B:ALA981 3.5 42.9 1.0
CD2 B:HIS962 3.5 41.1 1.0
N B:ALA981 3.6 42.0 1.0
N B:ASP982 3.7 44.8 1.0
C B:ILE980 3.9 41.1 1.0
O B:ILE980 3.9 41.0 1.0
CB B:ASP982 4.0 46.4 1.0
CE1 B:HIS962 4.4 41.9 1.0
C19 B:MR9302 4.4 56.4 1.0
CA B:ASP982 4.4 46.1 1.0
C21 B:MR9302 4.4 56.5 1.0
CB B:ILE980 4.5 39.6 1.0
CZ B:PHE960 4.7 41.9 1.0
CG B:HIS962 4.7 41.9 1.0
CE2 B:PHE960 4.8 42.9 1.0
CA B:ILE980 4.8 39.9 1.0
O2 B:MR9302 4.9 58.8 1.0
C20 B:MR9302 4.9 56.4 1.0
CB B:ALA981 5.0 42.7 1.0

Fluorine binding site 5 out of 6 in 2p4i

Go back to Fluorine Binding Sites List in 2p4i
Fluorine binding site 5 out of 6 in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:52.1
occ:1.00
 F3 B:MR9302 0.0 52.1 1.0
C25 B:MR9302 1.3 54.3 1.0
F2 B:MR9302 2.1 52.5 1.0
F1 B:MR9302 2.2 52.7 1.0
C23 B:MR9302 2.3 55.6 1.0
C22 B:MR9302 2.7 56.1 1.0
CZ B:PHE960 3.3 41.9 1.0
CE2 B:PHE960 3.5 42.9 1.0
C24 B:MR9302 3.6 55.2 1.0
CD2 B:LEU879 3.8 59.4 1.0
CD1 B:LEU879 3.8 59.1 1.0
C21 B:MR9302 4.1 56.5 1.0
CE1 B:PHE960 4.2 42.4 1.0
CD1 B:LEU955 4.3 42.3 1.0
CD2 B:HIS962 4.4 41.1 1.0
CG B:LEU879 4.4 59.9 1.0
CD2 B:PHE960 4.5 43.4 1.0
CG2 B:ILE980 4.6 38.5 1.0
CD2 B:LEU955 4.6 42.0 1.0
NE2 B:HIS962 4.7 41.6 1.0
C19 B:MR9302 4.7 56.4 1.0
C20 B:MR9302 4.9 56.4 1.0

Fluorine binding site 6 out of 6 in 2p4i

Go back to Fluorine Binding Sites List in 2p4i
Fluorine binding site 6 out of 6 in the Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)- 1,3,5-Triazine Tie-2 Kinase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:52.7
occ:1.00
 F1 B:MR9302 0.0 52.7 1.0
C25 B:MR9302 1.3 54.3 1.0
F2 B:MR9302 2.1 52.5 1.0
F3 B:MR9302 2.2 52.1 1.0
C23 B:MR9302 2.4 55.6 1.0
C24 B:MR9302 2.8 55.2 1.0
O B:ILE980 3.2 41.0 1.0
C22 B:MR9302 3.6 56.1 1.0
CG1 B:ILE886 3.7 48.8 1.0
CD1 B:LEU879 3.7 59.1 1.0
C B:ILE980 3.8 41.1 1.0
CA B:ALA981 3.9 42.9 1.0
N B:ALA981 4.1 42.0 1.0
C19 B:MR9302 4.2 56.4 1.0
CG2 B:ILE980 4.2 38.5 1.0
C B:ALA981 4.2 43.6 1.0
CD1 B:ILE886 4.3 48.0 1.0
CB B:ILE885 4.5 47.0 1.0
O B:ALA981 4.5 43.4 1.0
N B:ILE886 4.6 48.7 1.0
CB B:ILE980 4.8 39.6 1.0
C21 B:MR9302 4.8 56.5 1.0
N B:ASP982 4.8 44.8 1.0
CB B:ILE886 4.8 49.6 1.0
CD2 B:LEU879 4.8 59.4 1.0
O2 B:MR9302 4.9 58.8 1.0
CG B:LEU879 4.9 59.9 1.0
CA B:ILE980 4.9 39.9 1.0
CG2 B:ILE886 4.9 49.9 1.0

Reference:

B.L.Hodous, S.D.Geuns-Meyer, P.E.Hughes, B.K.Albrecht, S.Bellon, J.Bready, S.Caenepeel, V.J.Cee, S.C.Chaffee, A.Coxon, M.Emery, J.Fretland, P.Gallant, Y.Gu, D.Hoffman, R.E.Johnson, R.Kendall, J.L.Kim, A.M.Long, M.Morrison, P.R.Olivieri, V.F.Patel, A.Polverino, P.Rose, P.Tempest, L.Wang, D.A.Whittington, H.Zhao. Evolution of A Highly Selective and Potent 2-(Pyridin-2-Yl)-1,3,5-Triazine Tie-2 Kinase Inhibitor. J.Med.Chem. V. 50 611 2007.
ISSN: ISSN 0022-2623
PubMed: 17253678
DOI: 10.1021/JM061107L
Page generated: Wed Jul 31 15:27:43 2024

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