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Fluorine in PDB 3faa: Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor

Enzymatic activity of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor

All present enzymatic activity of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor:
2.7.11.30;

Protein crystallography data

The structure of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor, PDB code: 3faa was solved by P.A.Boriack-Sjodin, C.Fitch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.00 / 3.35
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 174.861, 248.852, 138.628, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 27.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor (pdb code 3faa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor, PDB code: 3faa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 3faa

Go back to Fluorine Binding Sites List in 3faa
Fluorine binding site 1 out of 5 in the Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:58.4
occ:1.00
 F24 A:55F601 0.0 58.4 1.0
C19 A:55F601 1.3 56.6 1.0
C18 A:55F601 2.3 54.8 1.0
C20 A:55F601 2.4 57.4 1.0
C23 A:55F601 2.9 58.6 1.0
N A:SER280 3.0 41.6 1.0
O A:LEU278 3.1 38.2 1.0
C A:LEU278 3.1 36.3 1.0
C A:VAL279 3.2 39.0 1.0
CB A:SER280 3.3 44.8 1.0
N A:VAL279 3.3 36.0 1.0
CB A:LEU278 3.5 32.2 1.0
CA A:VAL279 3.5 36.6 1.0
C17 A:55F601 3.6 54.8 1.0
CA A:SER280 3.6 45.4 1.0
N21 A:55F601 3.6 56.0 1.0
O A:VAL279 3.7 40.3 1.0
OG A:SER280 3.7 46.2 1.0
CA A:LEU278 3.9 35.8 1.0
C16 A:55F601 4.1 54.3 1.0
CG A:LEU278 4.3 29.8 1.0
O A:ALA230 4.3 43.1 1.0
CB A:LYS232 4.7 39.5 1.0
CD1 A:PHE262 4.7 50.1 1.0
N A:LYS232 4.8 39.0 1.0
O A:ALA264 5.0 45.7 1.0
CE1 A:PHE262 5.0 49.7 1.0

Fluorine binding site 2 out of 5 in 3faa

Go back to Fluorine Binding Sites List in 3faa
Fluorine binding site 2 out of 5 in the Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:44.0
occ:1.00
 F24 B:55F601 0.0 44.0 1.0
C19 B:55F601 1.3 42.3 1.0
C18 B:55F601 2.4 41.5 1.0
C20 B:55F601 2.4 43.0 1.0
C23 B:55F601 2.8 42.4 1.0
C B:LEU278 3.1 30.7 1.0
C B:VAL279 3.1 32.7 1.0
O B:LEU278 3.2 31.1 1.0
N B:VAL279 3.3 30.4 1.0
CB B:SER280 3.3 38.6 1.0
N B:SER280 3.3 35.4 1.0
O B:VAL279 3.4 32.8 1.0
CB B:LEU278 3.4 30.0 1.0
CA B:VAL279 3.5 31.4 1.0
C17 B:55F601 3.6 40.4 1.0
N21 B:55F601 3.6 43.3 1.0
OG B:SER280 3.7 38.3 1.0
CA B:LEU278 3.8 30.0 1.0
CA B:SER280 3.9 37.8 1.0
C16 B:55F601 4.1 40.2 1.0
CG B:LEU278 4.1 29.1 1.0
O B:ALA230 4.5 30.8 1.0
CD1 B:PHE262 4.6 40.3 1.0
CE1 B:PHE262 4.7 40.2 1.0
CB B:LYS232 4.7 35.1 1.0

Fluorine binding site 3 out of 5 in 3faa

Go back to Fluorine Binding Sites List in 3faa
Fluorine binding site 3 out of 5 in the Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F601

b:74.0
occ:1.00
 F24 C:55F601 0.0 74.0 1.0
C19 C:55F601 1.3 74.2 1.0
C18 C:55F601 2.4 74.4 1.0
C20 C:55F601 2.4 74.5 1.0
C23 C:55F601 2.9 73.9 1.0
N C:SER280 3.0 49.6 1.0
C C:VAL279 3.0 46.7 1.0
N C:VAL279 3.0 44.2 1.0
C C:LEU278 3.1 43.2 1.0
O C:LEU278 3.2 43.9 1.0
CA C:VAL279 3.2 45.4 1.0
CB C:SER280 3.3 54.5 1.0
OG C:SER280 3.5 54.6 1.0
CB C:LEU278 3.6 41.7 1.0
O C:VAL279 3.6 45.2 1.0
C17 C:55F601 3.6 75.7 1.0
N21 C:55F601 3.6 75.4 1.0
CA C:SER280 3.7 53.3 1.0
CA C:LEU278 3.9 42.4 1.0
CG C:LEU278 4.1 40.5 1.0
C16 C:55F601 4.1 76.7 1.0
O C:ALA230 4.1 46.9 1.0
N C:LYS232 4.5 44.5 1.0
CB C:LYS232 4.6 44.3 1.0
CD2 C:LEU278 4.7 40.4 1.0
CD1 C:PHE262 4.8 45.7 1.0
CB C:VAL279 4.8 44.4 1.0
C C:SER280 5.0 55.4 1.0

Fluorine binding site 4 out of 5 in 3faa

Go back to Fluorine Binding Sites List in 3faa
Fluorine binding site 4 out of 5 in the Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F601

b:51.4
occ:1.00
 F24 D:55F601 0.0 51.4 1.0
C19 D:55F601 1.3 51.6 1.0
C18 D:55F601 2.4 51.2 1.0
C20 D:55F601 2.4 52.0 1.0
C D:VAL279 2.9 37.1 1.0
C23 D:55F601 2.9 52.7 1.0
N D:VAL279 2.9 33.6 1.0
N D:SER280 2.9 38.5 1.0
C D:LEU278 3.0 32.3 1.0
CA D:VAL279 3.1 35.2 1.0
O D:LEU278 3.2 32.8 1.0
CB D:SER280 3.3 41.5 1.0
OG D:SER280 3.4 42.0 1.0
O D:VAL279 3.5 38.6 1.0
CB D:LEU278 3.6 31.4 1.0
C17 D:55F601 3.7 50.3 1.0
N21 D:55F601 3.7 51.5 1.0
CA D:SER280 3.7 41.4 1.0
CA D:LEU278 3.8 31.3 1.0
O D:ALA230 3.9 39.2 1.0
C16 D:55F601 4.1 49.7 1.0
CG D:LEU278 4.3 30.0 1.0
N D:LYS232 4.6 37.2 1.0
CB D:LYS232 4.6 36.7 1.0
CB D:VAL279 4.7 34.5 1.0
CD1 D:PHE262 4.8 30.9 1.0
O D:ALA264 4.9 35.4 1.0
C D:ALA230 5.0 37.9 1.0
N D:LEU278 5.0 31.8 1.0

Fluorine binding site 5 out of 5 in 3faa

Go back to Fluorine Binding Sites List in 3faa
Fluorine binding site 5 out of 5 in the Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Tgfbri Complexed with A 2-Aminoimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F601

b:46.9
occ:1.00
 F24 E:55F601 0.0 46.9 1.0
C19 E:55F601 1.3 40.9 1.0
C18 E:55F601 2.3 40.1 1.0
C20 E:55F601 2.4 41.0 1.0
C23 E:55F601 2.9 39.9 1.0
C E:VAL279 3.0 28.6 1.0
C E:LEU278 3.0 27.6 1.0
N E:VAL279 3.0 27.7 1.0
N E:SER280 3.1 31.1 1.0
O E:LEU278 3.2 28.3 1.0
CA E:VAL279 3.3 27.9 1.0
CB E:SER280 3.3 35.5 1.0
O E:VAL279 3.3 27.8 1.0
CB E:LEU278 3.4 25.8 1.0
C17 E:55F601 3.6 40.4 1.0
N21 E:55F601 3.6 41.6 1.0
OG E:SER280 3.7 35.4 1.0
CA E:SER280 3.8 34.7 1.0
CA E:LEU278 3.8 27.0 1.0
C16 E:55F601 4.1 41.6 1.0
O E:ALA230 4.2 31.9 1.0
CG E:LEU278 4.2 26.1 1.0
CB E:LYS232 4.4 28.6 1.0
CD2 E:LEU278 4.7 27.0 1.0
N E:LYS232 4.8 29.9 1.0
CB E:VAL279 4.8 28.6 1.0
CD2 E:LEU260 4.9 24.9 1.0
CD1 E:PHE262 4.9 41.3 1.0
N E:LEU278 4.9 28.4 1.0

Reference:

D.Bonafoux, C.Chuaqui, P.A.Boriack-Sjodin, C.Fitch, G.Hankins, S.Josiah, C.Black, G.Hetu, L.Ling, W.C.Lee. 2-Aminoimidazoles Inhibitors of Tgf-Beta Receptor 1. Bioorg.Med.Chem.Lett. V. 19 912 2009.
ISSN: ISSN 0960-894X
PubMed: 19135364
DOI: 10.1016/J.BMCL.2008.11.119
Page generated: Wed Jul 31 18:26:51 2024

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