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Fluorine in PDB 3h10: Aurora A Inhibitor Complex

Enzymatic activity of Aurora A Inhibitor Complex

All present enzymatic activity of Aurora A Inhibitor Complex:
2.7.11.1;

Protein crystallography data

The structure of Aurora A Inhibitor Complex, PDB code: 3h10 was solved by C.Wiesmann, M.H.Ultsch, A.G.Cochran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.751, 88.980, 122.479, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24

Other elements in 3h10:

The structure of Aurora A Inhibitor Complex also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aurora A Inhibitor Complex (pdb code 3h10). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Aurora A Inhibitor Complex, PDB code: 3h10:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3h10

Go back to Fluorine Binding Sites List in 3h10
Fluorine binding site 1 out of 6 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:31.4
occ:1.00
 F2 A:97B1 0.0 31.4 1.0
C26 A:97B1 1.3 29.3 1.0
C11 A:97B1 2.4 28.3 1.0
C27 A:97B1 2.4 32.3 1.0
C7 A:97B1 2.8 28.9 1.0
C2 A:97B1 3.0 27.4 1.0
C1 A:97B1 3.5 25.6 1.0
CD2 A:LEU263 3.5 34.3 1.0
C3 A:97B1 3.6 24.9 1.0
C30 A:97B1 3.6 30.3 1.0
C28 A:97B1 3.7 30.3 1.0
N1 A:97B1 3.7 24.4 1.0
CD1 A:LEU263 3.8 42.2 1.0
CG A:LEU263 3.9 39.4 1.0
CG2 A:THR217 3.9 33.9 1.0
C10 A:97B1 4.0 22.1 1.0
C29 A:97B1 4.1 28.5 1.0
C6 A:97B1 4.4 25.5 1.0
C4 A:97B1 4.4 27.2 1.0
O A:HOH401 4.4 35.7 1.0
C9 A:97B1 4.5 20.6 1.0
N3 A:97B1 4.5 23.1 1.0
O A:GLU260 4.6 39.9 1.0
F1 A:97B1 4.7 29.8 1.0
C8 A:97B1 4.7 23.6 1.0
C5 A:97B1 4.7 24.2 1.0
CB A:ALA273 4.8 40.2 1.0

Fluorine binding site 2 out of 6 in 3h10

Go back to Fluorine Binding Sites List in 3h10
Fluorine binding site 2 out of 6 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:29.8
occ:1.00
 F1 A:97B1 0.0 29.8 1.0
C30 A:97B1 1.3 30.3 1.0
C11 A:97B1 2.3 28.3 1.0
C29 A:97B1 2.4 28.5 1.0
C7 A:97B1 2.8 28.9 1.0
O A:HOH15 2.9 30.4 1.0
O A:ASP274 2.9 49.6 1.0
N1 A:97B1 3.1 24.4 1.0
C26 A:97B1 3.6 29.3 1.0
C28 A:97B1 3.6 30.3 1.0
CE A:LYS162 3.8 40.9 1.0
C2 A:97B1 3.8 27.4 1.0
C1 A:97B1 3.9 25.6 1.0
O A:PHE275 4.0 47.5 1.0
C27 A:97B1 4.1 32.3 1.0
C A:ASP274 4.1 52.7 1.0
CD A:LYS162 4.1 37.5 1.0
CG2 A:VAL279 4.2 41.8 1.0
NZ A:LYS162 4.3 34.4 1.0
C8 A:97B1 4.3 23.6 1.0
CB A:PHE275 4.4 42.0 1.0
CD1 A:LEU210 4.4 30.3 1.0
C A:PHE275 4.4 41.0 1.0
OG A:SER278 4.4 38.0 1.0
F2 A:97B1 4.7 31.4 1.0
CD1 A:PHE275 4.8 44.5 1.0
CA A:PHE275 4.8 47.1 1.0
N A:ASP274 4.8 55.5 1.0
N A:PHE275 4.9 46.2 1.0
CB A:ALA273 4.9 40.2 1.0

Fluorine binding site 3 out of 6 in 3h10

Go back to Fluorine Binding Sites List in 3h10
Fluorine binding site 3 out of 6 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:40.7
occ:1.00
 F2 B:97B2 0.0 40.7 1.0
C26 B:97B2 1.3 36.5 1.0
C27 B:97B2 2.4 36.5 1.0
C11 B:97B2 2.4 35.7 1.0
C7 B:97B2 2.8 36.1 1.0
C2 B:97B2 3.0 39.0 1.0
C1 B:97B2 3.5 35.9 1.0
CD2 B:LEU263 3.5 38.9 1.0
C28 B:97B2 3.6 34.2 1.0
CG2 B:THR217 3.6 40.0 1.0
C30 B:97B2 3.6 37.5 1.0
C3 B:97B2 3.7 34.2 1.0
N1 B:97B2 3.7 29.4 1.0
CD1 B:LEU263 3.8 40.8 1.0
CG B:LEU263 3.8 39.6 1.0
C10 B:97B2 4.1 35.4 1.0
C29 B:97B2 4.1 34.0 1.0
C6 B:97B2 4.4 37.2 1.0
O B:GLU260 4.5 47.1 1.0
C4 B:97B2 4.5 35.9 1.0
C9 B:97B2 4.6 29.9 1.0
N3 B:97B2 4.6 34.2 1.0
C8 B:97B2 4.8 33.1 1.0
F1 B:97B2 4.8 39.8 1.0
CB B:ALA273 4.8 44.1 1.0
C5 B:97B2 4.8 37.5 1.0
O B:HOH396 5.0 46.5 1.0

Fluorine binding site 4 out of 6 in 3h10

Go back to Fluorine Binding Sites List in 3h10
Fluorine binding site 4 out of 6 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:39.8
occ:1.00
 F1 B:97B2 0.0 39.8 1.0
C30 B:97B2 1.3 37.5 1.0
C29 B:97B2 2.4 34.0 1.0
C11 B:97B2 2.4 35.7 1.0
O B:HOH53 2.7 40.4 1.0
O B:ASP274 2.7 62.5 1.0
C7 B:97B2 2.9 36.1 1.0
N1 B:97B2 3.1 29.4 1.0
CE B:LYS162 3.6 43.2 1.0
C28 B:97B2 3.6 34.2 1.0
C26 B:97B2 3.6 36.5 1.0
NZ B:LYS162 3.8 39.9 1.0
C B:ASP274 3.9 58.8 1.0
C2 B:97B2 3.9 39.0 1.0
C1 B:97B2 4.0 35.9 1.0
O B:PHE275 4.0 47.7 1.0
C27 B:97B2 4.1 36.5 1.0
CD B:LYS162 4.3 40.8 1.0
CG2 B:VAL279 4.3 50.9 1.0
CB B:PHE275 4.3 50.9 1.0
C8 B:97B2 4.3 33.1 1.0
C B:PHE275 4.4 48.8 1.0
OG B:SER278 4.4 44.8 1.0
CD1 B:LEU210 4.6 37.6 1.0
N B:ASP274 4.7 55.7 1.0
CA B:PHE275 4.7 49.4 1.0
N B:PHE275 4.7 53.6 1.0
F2 B:97B2 4.8 40.7 1.0
CD1 B:PHE275 4.8 54.0 1.0
CA B:ASP274 4.9 57.6 1.0
CB B:ALA273 5.0 44.1 1.0

Fluorine binding site 5 out of 6 in 3h10

Go back to Fluorine Binding Sites List in 3h10
Fluorine binding site 5 out of 6 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F3

b:38.4
occ:1.00
 F2 D:97B3 0.0 38.4 1.0
C26 D:97B3 1.4 41.3 1.0
C11 D:97B3 2.4 40.9 1.0
C27 D:97B3 2.4 40.1 1.0
C7 D:97B3 2.7 35.4 1.0
C2 D:97B3 3.0 35.1 1.0
CD2 D:LEU263 3.5 38.5 1.0
N1 D:97B3 3.6 36.4 1.0
C1 D:97B3 3.6 35.2 1.0
C3 D:97B3 3.6 35.4 1.0
C30 D:97B3 3.6 41.9 1.0
C28 D:97B3 3.7 38.5 1.0
CD1 D:LEU263 3.8 29.9 1.0
CG D:LEU263 3.8 34.6 1.0
C10 D:97B3 4.0 34.7 1.0
CG2 D:THR217 4.1 31.3 1.0
C29 D:97B3 4.2 39.6 1.0
O D:GLU260 4.4 37.7 1.0
CB D:ALA273 4.4 33.5 1.0
C9 D:97B3 4.4 29.7 1.0
C6 D:97B3 4.5 38.9 1.0
C4 D:97B3 4.5 33.3 1.0
N3 D:97B3 4.5 31.2 1.0
C8 D:97B3 4.6 35.1 1.0
F1 D:97B3 4.8 40.2 1.0
C5 D:97B3 4.9 37.8 1.0

Fluorine binding site 6 out of 6 in 3h10

Go back to Fluorine Binding Sites List in 3h10
Fluorine binding site 6 out of 6 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F3

b:40.2
occ:1.00
 F1 D:97B3 0.0 40.2 1.0
C30 D:97B3 1.3 41.9 1.0
C29 D:97B3 2.4 39.6 1.0
C11 D:97B3 2.4 40.9 1.0
C7 D:97B3 2.9 35.4 1.0
O D:ASP274 3.0 38.7 1.0
O D:HOH25 3.0 38.1 1.0
N1 D:97B3 3.2 36.4 1.0
NZ D:LYS162 3.6 41.7 1.0
C28 D:97B3 3.6 38.5 1.0
C26 D:97B3 3.6 41.3 1.0
CE D:LYS162 3.7 38.3 1.0
C2 D:97B3 3.9 35.1 1.0
C1 D:97B3 3.9 35.2 1.0
CD D:LYS162 4.0 34.2 1.0
C27 D:97B3 4.1 40.1 1.0
C D:ASP274 4.2 43.2 1.0
O D:PHE275 4.2 38.0 1.0
CG2 D:VAL279 4.2 45.0 1.0
OG D:SER278 4.3 48.6 1.0
C8 D:97B3 4.4 35.1 1.0
CD1 D:LEU210 4.5 28.7 1.0
C D:PHE275 4.6 38.6 1.0
CB D:PHE275 4.7 42.3 1.0
F2 D:97B3 4.8 38.4 1.0
N D:ASP274 4.8 40.7 1.0

Reference:

I.Aliagas-Martin, D.Burdick, L.Corson, J.Dotson, J.Drummond, C.Fields, O.W.Huang, T.Hunsaker, T.Kleinheinz, E.Krueger, J.Liang, J.Moffat, G.Phillips, R.Pulk, T.E.Rawson, M.Ultsch, L.Walker, C.Wiesmann, B.Zhang, B.Y.Zhu, A.G.Cochran. A Class of 2,4-Bisanilinopyrimidine Aurora A Inhibitors with Unusually High Selectivity Against Aurora B. J.Med.Chem. V. 52 3300 2009.
ISSN: ISSN 0022-2623
PubMed: 19402633
DOI: 10.1021/JM9000314
Page generated: Wed Jul 31 19:06:10 2024

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