Atomistry » Fluorine » PDB 3nlz-3og7 » 3o50
Atomistry »
  Fluorine »
    PDB 3nlz-3og7 »
      3o50 »

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: Mon Jul 14 18:16:30 2025

Last articles

Mn in 9LJU
Mn in 9LJW
Mn in 9LJS
Mn in 9LJR
Mn in 9LJT
Mn in 9LJV
Mg in 9UA2
Mg in 9R96
Mg in 9VM1
Mg in 9P01
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy