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Fluorine in PDB 3cs9: Human Abl Kinase in Complex with Nilotinib

Enzymatic activity of Human Abl Kinase in Complex with Nilotinib

All present enzymatic activity of Human Abl Kinase in Complex with Nilotinib:
2.7.10.2;

Protein crystallography data

The structure of Human Abl Kinase in Complex with Nilotinib, PDB code: 3cs9 was solved by S.W.Cowan-Jacob, G.Fendrich, P.Manley, J.Liebetanz, D.Fabbro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.21
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 93.926, 118.088, 123.683, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 24.2

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Human Abl Kinase in Complex with Nilotinib (pdb code 3cs9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human Abl Kinase in Complex with Nilotinib, PDB code: 3cs9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 1 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:38.9
occ:1.00
 F4 A:NIL600 0.0 38.9 1.0
C2 A:NIL600 1.3 35.2 1.0
F3 A:NIL600 2.1 37.0 1.0
F1 A:NIL600 2.1 34.7 1.0
C5 A:NIL600 2.4 36.0 1.0
C12 A:NIL600 2.9 39.3 1.0
C6 A:NIL600 3.6 33.9 1.0
CD1 A:ILE293 3.7 42.4 1.0
CD2 A:LEU298 3.8 35.5 1.0
O A:VAL379 3.8 29.8 1.0
CA A:ALA380 4.1 31.0 1.0
CG1 A:VAL299 4.2 33.1 1.0
C11 A:NIL600 4.3 35.3 1.0
CB A:LEU298 4.4 33.0 1.0
C A:VAL379 4.4 31.1 1.0
C A:ALA380 4.5 31.7 1.0
CG A:LEU298 4.5 35.7 1.0
N A:ALA380 4.5 30.8 1.0
C8 A:NIL600 4.7 36.1 1.0
CD1 A:LEU298 4.7 41.8 1.0
N A:VAL299 4.8 32.3 1.0
O17 A:NIL600 4.8 32.2 1.0
N A:ASP381 4.8 31.2 1.0
CG1 A:VAL379 4.9 31.9 1.0
CG1 A:ILE293 4.9 43.3 1.0
C9 A:NIL600 5.0 34.2 1.0

Fluorine binding site 2 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 2 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:37.0
occ:1.00
 F3 A:NIL600 0.0 37.0 1.0
C2 A:NIL600 1.3 35.2 1.0
F4 A:NIL600 2.1 38.9 1.0
F1 A:NIL600 2.2 34.7 1.0
C5 A:NIL600 2.3 36.0 1.0
C6 A:NIL600 2.7 33.9 1.0
CD1 A:ILE293 3.4 42.4 1.0
C12 A:NIL600 3.6 39.3 1.0
CE1 A:PHE359 3.9 40.6 1.0
CZ A:PHE359 4.0 43.1 1.0
C8 A:NIL600 4.1 36.1 1.0
CD2 A:HIS361 4.2 31.4 1.0
O A:HOH618 4.3 37.0 1.0
CD2 A:LEU298 4.3 35.5 1.0
CD1 A:LEU354 4.4 34.0 1.0
NE2 A:HIS361 4.7 33.5 1.0
C11 A:NIL600 4.8 35.3 1.0
CD2 A:LEU354 4.8 34.1 1.0
CD1 A:PHE359 4.9 40.8 1.0
CG1 A:ILE293 4.9 43.3 1.0
C9 A:NIL600 4.9 34.2 1.0
CE2 A:PHE359 4.9 46.8 1.0
N51 A:NIL600 5.0 40.8 1.0
C52 A:NIL600 5.0 44.4 1.0

Fluorine binding site 3 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 3 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:34.7
occ:1.00
 F1 A:NIL600 0.0 34.7 1.0
C2 A:NIL600 1.3 35.2 1.0
F4 A:NIL600 2.1 38.9 1.0
F3 A:NIL600 2.2 37.0 1.0
C5 A:NIL600 2.4 36.0 1.0
C A:ALA380 3.0 31.7 1.0
C12 A:NIL600 3.1 39.3 1.0
O A:ALA380 3.2 30.8 1.0
CA A:ALA380 3.2 31.0 1.0
C6 A:NIL600 3.4 33.9 1.0
NE2 A:HIS361 3.4 33.5 1.0
N A:ASP381 3.5 31.2 1.0
N A:ALA380 3.6 30.8 1.0
CD2 A:HIS361 3.6 31.4 1.0
CG1 A:VAL379 3.8 31.9 1.0
CB A:ASP381 3.8 31.9 1.0
C A:VAL379 3.9 31.1 1.0
O A:VAL379 4.0 29.8 1.0
CA A:ASP381 4.2 31.7 1.0
C11 A:NIL600 4.4 35.3 1.0
O A:HOH618 4.5 37.0 1.0
CD2 A:LEU298 4.5 35.5 1.0
C8 A:NIL600 4.6 36.1 1.0
CE1 A:HIS361 4.6 33.9 1.0
CB A:ALA380 4.7 30.5 1.0
CB A:VAL379 4.8 29.6 1.0
O17 A:NIL600 4.8 32.2 1.0
CG A:HIS361 4.8 29.3 1.0
CA A:VAL379 5.0 29.8 1.0
C9 A:NIL600 5.0 34.2 1.0

Fluorine binding site 4 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 4 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:51.0
occ:1.00
 F4 B:NIL600 0.0 51.0 1.0
C2 B:NIL600 1.4 46.5 1.0
F3 B:NIL600 2.2 45.9 1.0
F1 B:NIL600 2.2 46.8 1.0
C5 B:NIL600 2.5 45.2 1.0
C12 B:NIL600 2.9 44.6 1.0
CD2 B:LEU298 3.4 40.7 1.0
O B:VAL379 3.5 35.5 1.0
C6 B:NIL600 3.7 46.3 1.0
CD1 B:ILE293 3.8 53.6 1.0
CA B:ALA380 4.0 38.4 1.0
CB B:LEU298 4.1 40.6 1.0
CG1 B:VAL299 4.2 47.8 1.0
C B:VAL379 4.2 36.5 1.0
CG B:LEU298 4.3 41.1 1.0
C11 B:NIL600 4.3 45.6 1.0
N B:VAL299 4.4 44.7 1.0
N B:ALA380 4.4 38.0 1.0
C B:ALA380 4.5 39.0 1.0
O17 B:NIL600 4.6 45.1 1.0
CA B:LEU298 4.6 41.0 1.0
N B:ASP381 4.8 40.4 1.0
CG1 B:ILE293 4.8 54.5 1.0
C8 B:NIL600 4.8 47.7 1.0
CD1 B:LEU298 4.9 43.8 1.0
O B:VAL299 4.9 46.3 1.0
C B:LEU298 4.9 43.1 1.0

Fluorine binding site 5 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 5 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:45.9
occ:1.00
 F3 B:NIL600 0.0 45.9 1.0
C2 B:NIL600 1.4 46.5 1.0
F4 B:NIL600 2.2 51.0 1.0
F1 B:NIL600 2.2 46.8 1.0
C5 B:NIL600 2.4 45.2 1.0
C6 B:NIL600 2.8 46.3 1.0
CD1 B:ILE293 3.3 53.6 1.0
C12 B:NIL600 3.6 44.6 1.0
CD2 B:LEU298 3.9 40.7 1.0
CD1 B:LEU354 4.2 39.1 1.0
C8 B:NIL600 4.2 47.7 1.0
CD2 B:HIS361 4.4 39.6 1.0
CE2 B:PHE359 4.4 42.0 0.3
CD2 B:LEU354 4.7 38.7 1.0
CG1 B:ILE293 4.8 54.5 1.0
C11 B:NIL600 4.8 45.6 1.0
NE2 B:HIS361 4.9 41.3 1.0
CD2 B:PHE359 4.9 42.1 0.3
CG B:LEU298 5.0 41.1 1.0

Fluorine binding site 6 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 6 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:46.8
occ:1.00
 F1 B:NIL600 0.0 46.8 1.0
C2 B:NIL600 1.3 46.5 1.0
F4 B:NIL600 2.2 51.0 1.0
F3 B:NIL600 2.2 45.9 1.0
C5 B:NIL600 2.4 45.2 1.0
C B:ALA380 3.1 39.0 1.0
C12 B:NIL600 3.2 44.6 1.0
O B:ALA380 3.2 39.8 1.0
CA B:ALA380 3.3 38.4 1.0
C6 B:NIL600 3.4 46.3 1.0
NE2 B:HIS361 3.4 41.3 1.0
CD2 B:HIS361 3.5 39.6 1.0
N B:ASP381 3.6 40.4 1.0
N B:ALA380 3.7 38.0 1.0
CB B:ASP381 3.9 42.9 1.0
CG1 B:VAL379 3.9 36.2 1.0
O B:VAL379 3.9 35.5 1.0
C B:VAL379 3.9 36.5 1.0
CD2 B:LEU298 4.2 40.7 1.0
CA B:ASP381 4.3 42.7 1.0
C11 B:NIL600 4.5 45.6 1.0
C8 B:NIL600 4.6 47.7 1.0
CE1 B:HIS361 4.6 40.5 1.0
CB B:ALA380 4.7 38.1 1.0
CG B:HIS361 4.7 39.9 1.0
CB B:VAL379 4.8 35.7 1.0
O17 B:NIL600 4.9 45.1 1.0
CA B:VAL379 5.0 36.1 1.0

Fluorine binding site 7 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 7 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F600

b:42.9
occ:1.00
 F4 C:NIL600 0.0 42.9 1.0
C2 C:NIL600 1.4 43.2 1.0
F1 C:NIL600 2.2 41.9 1.0
F3 C:NIL600 2.2 46.1 1.0
C5 C:NIL600 2.4 43.6 1.0
C12 C:NIL600 2.9 42.3 1.0
CD2 C:LEU298 3.5 40.5 1.0
C6 C:NIL600 3.5 43.5 1.0
CD1 C:ILE293 3.9 50.5 1.0
O C:VAL379 4.0 35.2 1.0
C11 C:NIL600 4.3 41.3 1.0
CG C:LEU298 4.4 41.6 1.0
CA C:ALA380 4.4 36.4 1.0
CB C:LEU298 4.4 39.7 1.0
C C:VAL379 4.6 37.4 1.0
C C:ALA380 4.6 36.4 1.0
CD1 C:LEU298 4.6 44.1 1.0
CG1 C:VAL299 4.7 42.4 1.0
C8 C:NIL600 4.7 44.4 1.0
N C:ALA380 4.8 36.0 1.0
N C:ASP381 4.8 38.2 1.0
O17 C:NIL600 4.8 34.4 1.0
CG1 C:ILE293 4.9 50.8 1.0
C9 C:NIL600 5.0 41.0 1.0

Fluorine binding site 8 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 8 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F600

b:46.1
occ:1.00
 F3 C:NIL600 0.0 46.1 1.0
C2 C:NIL600 1.4 43.2 1.0
F1 C:NIL600 2.2 41.9 1.0
F4 C:NIL600 2.2 42.9 1.0
C5 C:NIL600 2.4 43.6 1.0
C6 C:NIL600 2.7 43.5 1.0
C12 C:NIL600 3.7 42.3 1.0
CE1 C:PHE359 3.7 52.4 1.0
CD2 C:HIS361 3.9 40.0 1.0
CD1 C:ILE293 4.0 50.5 1.0
CZ C:PHE359 4.0 52.8 1.0
CD1 C:LEU354 4.1 45.2 1.0
C8 C:NIL600 4.1 44.4 1.0
CD2 C:LEU298 4.4 40.5 1.0
CD2 C:LEU354 4.4 46.6 1.0
NE2 C:HIS361 4.5 40.1 1.0
CD1 C:PHE359 4.5 53.2 1.0
C11 C:NIL600 4.8 41.3 1.0
CG C:HIS361 4.8 41.2 1.0
CB C:ASP381 4.9 41.9 1.0
CG C:LEU354 4.9 46.0 1.0
C9 C:NIL600 4.9 41.0 1.0
N51 C:NIL600 5.0 46.6 1.0
CE2 C:PHE359 5.0 55.5 1.0

Fluorine binding site 9 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 9 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F600

b:41.9
occ:1.00
 F1 C:NIL600 0.0 41.9 1.0
C2 C:NIL600 1.4 43.2 1.0
F4 C:NIL600 2.2 42.9 1.0
F3 C:NIL600 2.2 46.1 1.0
C5 C:NIL600 2.4 43.6 1.0
C C:ALA380 3.1 36.4 1.0
C12 C:NIL600 3.1 42.3 1.0
O C:ALA380 3.3 34.5 1.0
NE2 C:HIS361 3.3 40.1 1.0
CD2 C:HIS361 3.4 40.0 1.0
N C:ASP381 3.4 38.2 1.0
C6 C:NIL600 3.4 43.5 1.0
CA C:ALA380 3.4 36.4 1.0
CB C:ASP381 3.7 41.9 1.0
N C:ALA380 3.8 36.0 1.0
CG1 C:VAL379 3.9 39.4 1.0
C C:VAL379 4.1 37.4 1.0
O C:VAL379 4.1 35.2 1.0
CA C:ASP381 4.1 40.5 1.0
C11 C:NIL600 4.4 41.3 1.0
CD2 C:LEU298 4.4 40.5 1.0
CE1 C:HIS361 4.5 40.4 1.0
CG C:HIS361 4.6 41.2 1.0
C8 C:NIL600 4.6 44.4 1.0
CB C:VAL379 4.8 39.2 1.0
O17 C:NIL600 4.8 34.4 1.0
CB C:ALA380 4.9 36.5 1.0
CG C:ASP381 5.0 44.5 1.0
C9 C:NIL600 5.0 41.0 1.0

Fluorine binding site 10 out of 12 in 3cs9

Go back to Fluorine Binding Sites List in 3cs9
Fluorine binding site 10 out of 12 in the Human Abl Kinase in Complex with Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Abl Kinase in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F600

b:58.8
occ:1.00
 F4 D:NIL600 0.0 58.8 1.0
C2 D:NIL600 1.4 55.0 1.0
F1 D:NIL600 2.2 55.3 1.0
F3 D:NIL600 2.2 55.1 1.0
C5 D:NIL600 2.4 54.4 1.0
C12 D:NIL600 2.8 52.0 1.0
CD2 D:LEU298 3.5 59.8 1.0
C6 D:NIL600 3.5 53.2 1.0
CD1 D:ILE293 4.0 63.8 1.0
O D:VAL379 4.0 54.3 1.0
C11 D:NIL600 4.2 54.3 1.0
CA D:ALA380 4.3 52.7 1.0
CG D:LEU298 4.5 59.0 1.0
C D:ALA380 4.6 52.5 1.0
CB D:LEU298 4.6 58.0 1.0
O D:VAL299 4.6 57.4 1.0
C8 D:NIL600 4.7 53.6 1.0
C D:VAL379 4.7 53.6 1.0
O17 D:NIL600 4.7 56.2 1.0
N D:VAL299 4.7 58.7 1.0
N D:ALA380 4.9 52.5 1.0
N D:ASP381 4.9 52.4 1.0
C9 D:NIL600 4.9 52.7 1.0

Reference:

E.Weisberg, P.W.Manley, W.Breitenstein, J.Brueggen, S.W.Cowan-Jacob, A.Ray, B.Huntly, D.Fabbro, G.Fendrich, E.Hall-Meyers, A.L.Kung, J.Mestan, G.Q.Daley, L.Callahan, L.Catley, C.Cavazza, M.Azam, D.Neuberg, R.D.Wright, D.G.Gilliland, J.D.Griffin. Characterization of AMN107, A Selective Inhibitor of Native and Mutant Bcr-Abl Cancer Cell V. 7 129 2005.
ISSN: ISSN 1535-6108
PubMed: 15710326
DOI: 10.1016/J.CCR.2005.01.007
Page generated: Wed Jul 31 17:36:01 2024

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