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Fluorine in PDB 2osc: Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors

Enzymatic activity of Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors

All present enzymatic activity of Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors:
2.7.10.1;

Protein crystallography data

The structure of Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors, PDB code: 2osc was solved by S.F.Bellon, J.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.80
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 62.995, 62.995, 178.814, 90.00, 90.00, 90.00
R / Rfree (%) 25.1 / 30.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors (pdb code 2osc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors, PDB code: 2osc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2osc

Go back to Fluorine Binding Sites List in 2osc
Fluorine binding site 1 out of 3 in the Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F50

b:62.9
occ:1.00
 F3 A:MUH50 0.0 62.9 1.0
C7 A:MUH50 1.3 61.7 1.0
F1 A:MUH50 2.1 61.1 1.0
F2 A:MUH50 2.2 61.3 1.0
C19 A:MUH50 2.4 63.6 1.0
C20 A:MUH50 3.0 65.6 1.0
CZ A:PHE960 3.0 52.1 1.0
CD1 A:LEU879 3.1 72.2 1.0
CE2 A:PHE960 3.2 52.9 1.0
C18 A:MUH50 3.7 64.8 1.0
CD2 A:LEU879 3.8 70.3 1.0
CE1 A:PHE960 3.9 53.6 1.0
CD1 A:LEU955 4.0 55.4 1.0
CG A:LEU879 4.0 72.0 1.0
CD2 A:PHE960 4.2 53.0 1.0
C6 A:MUH50 4.5 65.6 1.0
CD2 A:HIS962 4.5 50.9 1.0
CD2 A:LEU955 4.7 50.4 1.0
CD1 A:PHE960 4.8 53.2 1.0
CG2 A:ILE980 4.8 49.0 1.0
CG A:PHE960 4.9 52.3 1.0
C17 A:MUH50 5.0 67.1 1.0
CG A:LEU955 5.0 54.0 1.0

Fluorine binding site 2 out of 3 in 2osc

Go back to Fluorine Binding Sites List in 2osc
Fluorine binding site 2 out of 3 in the Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F50

b:61.1
occ:1.00
 F1 A:MUH50 0.0 61.1 1.0
C7 A:MUH50 1.3 61.7 1.0
F3 A:MUH50 2.1 62.9 1.0
F2 A:MUH50 2.2 61.3 1.0
C19 A:MUH50 2.4 63.6 1.0
C18 A:MUH50 2.9 64.8 1.0
CD1 A:LEU879 3.4 72.2 1.0
O A:ILE980 3.6 57.7 1.0
C20 A:MUH50 3.7 65.6 1.0
CG1 A:ILE886 3.8 57.8 1.0
CD1 A:ILE886 3.9 56.1 1.0
CG2 A:ILE980 4.1 49.0 1.0
C A:ILE980 4.2 56.1 1.0
CA A:ALA981 4.2 56.1 1.0
C17 A:MUH50 4.3 67.1 1.0
N A:ALA981 4.5 55.3 1.0
C A:ALA981 4.6 57.1 1.0
CD1 A:LEU955 4.7 55.4 1.0
CB A:ILE885 4.7 49.2 1.0
N A:ILE886 4.7 56.0 1.0
CG A:LEU879 4.8 72.0 1.0
CB A:ILE980 4.9 53.7 1.0
C6 A:MUH50 4.9 65.6 1.0
O A:ALA981 4.9 57.2 1.0
CD2 A:LEU876 5.0 80.2 1.0

Fluorine binding site 3 out of 3 in 2osc

Go back to Fluorine Binding Sites List in 2osc
Fluorine binding site 3 out of 3 in the Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F50

b:61.3
occ:1.00
 F2 A:MUH50 0.0 61.3 1.0
C7 A:MUH50 1.3 61.7 1.0
F3 A:MUH50 2.2 62.9 1.0
F1 A:MUH50 2.2 61.1 1.0
C19 A:MUH50 2.3 63.6 1.0
C18 A:MUH50 3.1 64.8 1.0
CD2 A:HIS962 3.2 50.9 1.0
NE2 A:HIS962 3.2 51.7 1.0
C20 A:MUH50 3.3 65.6 1.0
O A:ALA981 3.5 57.2 1.0
CG2 A:ILE980 3.5 49.0 1.0
C A:ALA981 3.6 57.1 1.0
CA A:ALA981 3.9 56.1 1.0
CB A:ASP982 4.0 62.0 1.0
N A:ALA981 4.2 55.3 1.0
N A:ASP982 4.2 58.7 1.0
CE2 A:PHE960 4.3 52.9 1.0
CZ A:PHE960 4.3 52.1 1.0
C A:ILE980 4.4 56.1 1.0
O A:ILE980 4.4 57.7 1.0
C17 A:MUH50 4.4 67.1 1.0
CE1 A:HIS962 4.5 52.5 1.0
CG A:HIS962 4.5 50.3 1.0
C6 A:MUH50 4.6 65.6 1.0
CD1 A:LEU955 4.7 55.4 1.0
CA A:ASP982 4.7 60.3 1.0
CB A:ILE980 4.8 53.7 1.0
CD1 A:LEU879 4.9 72.2 1.0

Reference:

B.L.Hodous, S.D.Geuns-Meyer, P.E.Hughes, B.K.Albrecht, S.Bellon, S.Caenepeel, V.J.Cee, S.C.Chaffee, M.Emery, J.Fretland, P.Gallant, Y.Gu, R.E.Johnson, J.L.Kim, A.M.Long, M.Morrison, P.R.Olivieri, V.F.Patel, A.Polverino, P.Rose, L.Wang, H.Zhao. Synthesis, Structural Analysis, and Sar Studies of Triazine Derivatives As Potent, Selective Tie-2 Inhibitors. Bioorg.Med.Chem.Lett. V. 17 2886 2007.
ISSN: ISSN 0960-894X
PubMed: 17350837
DOI: 10.1016/J.BMCL.2007.02.067
Page generated: Wed Jul 31 15:26:22 2024

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