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Fluorine in PDB 3o50: Crystal Structure of Benzamide 9 Bound to Auroraa

Enzymatic activity of Crystal Structure of Benzamide 9 Bound to Auroraa

All present enzymatic activity of Crystal Structure of Benzamide 9 Bound to Auroraa:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Benzamide 9 Bound to Auroraa, PDB code: 3o50 was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.00
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.320, 125.000, 76.110, 90.00, 90.00, 90.00
R / Rfree (%) 28.5 / 35.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Benzamide 9 Bound to Auroraa (pdb code 3o50). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Benzamide 9 Bound to Auroraa, PDB code: 3o50:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3o50

Go back to Fluorine Binding Sites List in 3o50
Fluorine binding site 1 out of 6 in the Crystal Structure of Benzamide 9 Bound to Auroraa


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 Benzamide 9 Bound to Auroraa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:40.5
occ:1.00
 F1 A:LJE1 0.0 40.5 1.0
C7 A:LJE1 1.3 38.0 1.0
F2 A:LJE1 2.1 36.7 1.0
F3 A:LJE1 2.2 35.2 1.0
C3 A:LJE1 2.3 37.6 1.0
C2 A:LJE1 2.8 36.8 1.0
CG2 A:VAL174 3.5 39.9 1.0
CB A:VAL174 3.5 44.3 1.0
C4 A:LJE1 3.7 35.8 1.0
O A:VAL174 4.1 48.2 1.0
CG1 A:VAL174 4.1 40.1 1.0
C1 A:LJE1 4.2 33.4 1.0
CB A:GLN177 4.2 50.9 1.0
N A:LEU178 4.4 45.8 1.0
OE1 A:GLU181 4.5 39.4 1.0
CD1 A:LEU178 4.6 48.8 1.0
C A:VAL174 4.8 47.0 1.0
CA A:VAL174 4.8 44.6 1.0
CA A:LEU178 4.8 44.9 1.0
C5 A:LJE1 4.8 32.6 1.0
CE2 A:PHE144 4.9 32.1 1.0
CB A:LEU178 4.9 46.3 1.0
CD2 A:PHE144 4.9 29.4 1.0
C A:GLN177 4.9 47.3 1.0

Fluorine binding site 2 out of 6 in 3o50

Go back to Fluorine Binding Sites List in 3o50
Fluorine binding site 2 out of 6 in the Crystal Structure of Benzamide 9 Bound to Auroraa


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 Benzamide 9 Bound to Auroraa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:36.7
occ:1.00
 F2 A:LJE1 0.0 36.7 1.0
C7 A:LJE1 1.3 38.0 1.0
F1 A:LJE1 2.1 40.5 1.0
F3 A:LJE1 2.2 35.2 1.0
C3 A:LJE1 2.3 37.6 1.0
C4 A:LJE1 3.1 35.8 1.0
CD2 A:PHE144 3.1 29.4 1.0
CE2 A:PHE144 3.2 32.1 1.0
C2 A:LJE1 3.4 36.8 1.0
CG2 A:VAL174 4.1 39.9 1.0
CG A:PHE144 4.3 28.1 1.0
C5 A:LJE1 4.4 32.6 1.0
CZ A:PHE144 4.4 30.0 1.0
CB A:VAL174 4.6 44.3 1.0
C1 A:LJE1 4.6 33.4 1.0
O A:LYS143 4.8 35.1 1.0
CG1 A:VAL174 4.8 40.1 1.0
CB A:PHE144 5.0 28.0 1.0

Fluorine binding site 3 out of 6 in 3o50

Go back to Fluorine Binding Sites List in 3o50
Fluorine binding site 3 out of 6 in the Crystal Structure of Benzamide 9 Bound to Auroraa


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 Benzamide 9 Bound to Auroraa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:35.2
occ:1.00
 F3 A:LJE1 0.0 35.2 1.0
C7 A:LJE1 1.3 38.0 1.0
F1 A:LJE1 2.2 40.5 1.0
F2 A:LJE1 2.2 36.7 1.0
C3 A:LJE1 2.4 37.6 1.0
C4 A:LJE1 3.0 35.8 1.0
CD1 A:LEU178 3.5 48.8 1.0
C2 A:LJE1 3.6 36.8 1.0
CG2 A:VAL174 3.7 39.9 1.0
CD2 A:PHE144 3.9 29.4 1.0
CD2 A:LEU164 3.9 22.7 1.0
CD1 A:LEU169 4.1 37.6 1.0
C5 A:LJE1 4.3 32.6 1.0
CG A:LEU169 4.4 36.9 1.0
CE2 A:PHE144 4.4 32.1 1.0
CG A:PHE144 4.4 28.1 1.0
CB A:VAL174 4.5 44.3 1.0
CB A:LEU178 4.6 46.3 1.0
CG A:LEU178 4.6 48.2 1.0
CB A:PHE144 4.7 28.0 1.0
O A:VAL174 4.9 48.2 1.0
C1 A:LJE1 4.9 33.4 1.0
CD2 A:LEU178 5.0 47.8 1.0

Fluorine binding site 4 out of 6 in 3o50

Go back to Fluorine Binding Sites List in 3o50
Fluorine binding site 4 out of 6 in the Crystal Structure of Benzamide 9 Bound to Auroraa


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 Benzamide 9 Bound to Auroraa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:32.7
occ:1.00
 F1 B:LJE1 0.0 32.7 1.0
C7 B:LJE1 1.3 31.1 1.0
F2 B:LJE1 2.1 31.2 1.0
F3 B:LJE1 2.2 29.5 1.0
C3 B:LJE1 2.4 31.0 1.0
C2 B:LJE1 2.9 31.8 1.0
O B:VAL174 3.3 45.8 1.0
NE2 B:GLN177 3.4 51.3 1.0
CB B:VAL174 3.7 43.4 1.0
C4 B:LJE1 3.8 30.7 1.0
CG2 B:VAL174 4.1 40.3 1.0
CD B:GLN177 4.2 52.9 1.0
CB B:GLN177 4.2 49.4 1.0
C B:VAL174 4.3 45.8 1.0
C1 B:LJE1 4.3 32.3 1.0
OE1 B:GLU181 4.4 43.8 1.0
N B:LEU178 4.5 44.2 1.0
CA B:VAL174 4.6 44.2 1.0
CG1 B:VAL174 4.6 43.8 1.0
CG B:GLN177 4.7 50.5 1.0
CE1 B:PHE144 4.8 42.6 1.0
C5 B:LJE1 4.9 29.2 1.0
CD2 B:LEU169 5.0 35.8 1.0

Fluorine binding site 5 out of 6 in 3o50

Go back to Fluorine Binding Sites List in 3o50
Fluorine binding site 5 out of 6 in the Crystal Structure of Benzamide 9 Bound to Auroraa


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 Benzamide 9 Bound to Auroraa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:31.2
occ:1.00
 F2 B:LJE1 0.0 31.2 1.0
C7 B:LJE1 1.3 31.1 1.0
F1 B:LJE1 2.1 32.7 1.0
F3 B:LJE1 2.2 29.5 1.0
C3 B:LJE1 2.3 31.0 1.0
C4 B:LJE1 3.1 30.7 1.0
CE1 B:PHE144 3.2 42.6 1.0
C2 B:LJE1 3.3 31.8 1.0
CD1 B:PHE144 3.4 39.6 1.0
CB B:LYS143 4.0 38.6 1.0
C5 B:LJE1 4.4 29.2 1.0
CZ B:PHE144 4.5 42.6 1.0
O B:LYS143 4.5 40.9 1.0
NE2 B:GLN177 4.6 51.3 1.0
CB B:VAL174 4.6 43.4 1.0
C1 B:LJE1 4.6 32.3 1.0
CG B:PHE144 4.7 38.7 1.0
CG2 B:VAL174 4.7 40.3 1.0
C B:LYS143 4.9 40.1 1.0
C6 B:LJE1 5.0 30.2 1.0

Fluorine binding site 6 out of 6 in 3o50

Go back to Fluorine Binding Sites List in 3o50
Fluorine binding site 6 out of 6 in the Crystal Structure of Benzamide 9 Bound to Auroraa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Benzamide 9 Bound to Auroraa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:29.5
occ:1.00
 F3 B:LJE1 0.0 29.5 1.0
C7 B:LJE1 1.3 31.1 1.0
F1 B:LJE1 2.2 32.7 1.0
F2 B:LJE1 2.2 31.2 1.0
C3 B:LJE1 2.3 31.0 1.0
C4 B:LJE1 2.9 30.7 1.0
CD2 B:LEU169 3.4 35.8 1.0
C2 B:LJE1 3.6 31.8 1.0
CD2 B:LEU164 3.8 31.0 1.0
CD1 B:PHE144 3.9 39.6 1.0
CG2 B:VAL174 4.2 40.3 1.0
CE1 B:PHE144 4.3 42.6 1.0
C5 B:LJE1 4.3 29.2 1.0
O B:VAL174 4.3 45.8 1.0
O B:LYS143 4.5 40.9 1.0
CB B:VAL174 4.6 43.4 1.0
CG B:PHE144 4.7 38.7 1.0
C1 B:LJE1 4.8 32.3 1.0
CG B:LEU169 4.8 36.7 1.0
CB B:PHE144 5.0 38.5 1.0
CB B:LEU178 5.0 45.0 1.0

Reference:

V.J.Cee, L.B.Schenkel, B.L.Hodous, H.L.Deak, H.N.Nguyen, P.R.Olivieri, K.Romero, A.Bak, X.Be, S.Bellon, T.L.Bush, A.C.Cheng, G.Chung, S.Coats, P.M.Eden, K.Hanestad, P.L.Gallant, Y.Gu, X.Huang, R.L.Kendall, M.H.Lin, M.J.Morrison, V.F.Patel, R.Radinsky, P.E.Rose, S.Ross, J.R.Sun, J.Tang, H.Zhao, M.Payton, S.D.Geuns-Meyer. Discovery of A Potent, Selective, and Orally Bioavailable Pyridinyl-Pyrimidine Phthalazine Aurora Kinase Inhibitor. J.Med.Chem. V. 53 6368 2010.
ISSN: ISSN 0022-2623
PubMed: 20684549
DOI: 10.1021/JM100394Y
Page generated: Sun Dec 13 11:52:07 2020

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