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Fluorine in PDB 2e2b: Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406

Enzymatic activity of Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406

All present enzymatic activity of Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406, PDB code: 2e2b was solved by T.Horio, T.Hamasaki, T.Wakayama, K.Takagaki, T.Ohgi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.20
Space group F 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 110.820, 147.580, 152.490, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406 (pdb code 2e2b). 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 the C-Abl Kinase Domain in Complex with Inno-406, PDB code: 2e2b:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2e2b

Go back to Fluorine Binding Sites List in 2e2b
Fluorine binding site 1 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406


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 the C-Abl Kinase Domain in Complex with Inno-406 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:39.2
occ:1.00
 F8 A:4061001 0.0 39.2 1.0
C7 A:4061001 1.4 38.4 1.0
F10 A:4061001 2.2 39.3 1.0
F9 A:4061001 2.2 37.7 1.0
C5 A:4061001 2.4 37.9 1.0
CD2 A:HIS361 3.2 28.9 1.0
C4 A:4061001 3.2 38.3 1.0
C11 A:4061001 3.4 37.7 1.0
C6 A:4061001 3.4 37.9 1.0
NE2 A:HIS361 3.5 29.3 1.0
CD2 A:LEU354 3.9 37.6 1.0
O A:ALA380 4.1 25.4 1.0
CG A:HIS361 4.2 30.6 1.0
CG1 A:VAL379 4.2 24.4 1.0
CB A:ASP381 4.2 41.8 1.0
C A:ALA380 4.3 25.7 1.0
CD2 A:LEU298 4.3 31.2 1.0
C3 A:4061001 4.5 38.0 1.0
N12 A:4061001 4.5 39.4 1.0
C16 A:4061001 4.5 38.6 1.0
CE1 A:HIS361 4.6 33.0 1.0
C1 A:4061001 4.7 38.6 1.0
N A:ASP381 4.7 30.4 1.0
CA A:ALA380 4.8 23.3 1.0
CG A:LEU354 4.9 37.9 1.0
ND1 A:HIS361 4.9 31.5 1.0
CB A:HIS361 4.9 31.1 1.0
O A:VAL379 5.0 22.3 1.0

Fluorine binding site 2 out of 6 in 2e2b

Go back to Fluorine Binding Sites List in 2e2b
Fluorine binding site 2 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406


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 the C-Abl Kinase Domain in Complex with Inno-406 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:37.7
occ:1.00
 F9 A:4061001 0.0 37.7 1.0
C7 A:4061001 1.4 38.4 1.0
F8 A:4061001 2.2 39.2 1.0
F10 A:4061001 2.2 39.3 1.0
C5 A:4061001 2.4 37.9 1.0
CD1 A:ILE293 3.1 50.9 1.0
C4 A:4061001 3.1 38.3 1.0
C11 A:4061001 3.3 37.7 1.0
C6 A:4061001 3.5 37.9 1.0
CD2 A:LEU298 3.7 31.2 1.0
CD1 A:LEU354 4.0 36.8 1.0
CD1 A:LEU298 4.1 33.5 1.0
CD2 A:LEU354 4.1 37.6 1.0
CG A:LEU298 4.4 28.3 1.0
C3 A:4061001 4.5 38.0 1.0
CG1 A:ILE293 4.5 53.8 1.0
CG A:LEU354 4.6 37.9 1.0
CB A:LEU298 4.7 25.6 1.0
N12 A:4061001 4.7 39.4 1.0
C1 A:4061001 4.8 38.6 1.0

Fluorine binding site 3 out of 6 in 2e2b

Go back to Fluorine Binding Sites List in 2e2b
Fluorine binding site 3 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406


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 the C-Abl Kinase Domain in Complex with Inno-406 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:39.3
occ:1.00
 F10 A:4061001 0.0 39.3 1.0
C7 A:4061001 1.4 38.4 1.0
F8 A:4061001 2.2 39.2 1.0
F9 A:4061001 2.2 37.7 1.0
C5 A:4061001 2.5 37.9 1.0
C6 A:4061001 2.7 37.9 1.0
O A:VAL379 3.1 22.3 1.0
CD2 A:LEU298 3.4 31.2 1.0
CA A:ALA380 3.5 23.3 1.0
C A:VAL379 3.6 24.6 1.0
C A:ALA380 3.7 25.7 1.0
N A:ALA380 3.8 23.8 1.0
C4 A:4061001 3.9 38.3 1.0
O A:ALA380 4.0 25.4 1.0
CG1 A:VAL379 4.0 24.4 1.0
C1 A:4061001 4.2 38.6 1.0
N A:ASP381 4.2 30.4 1.0
CG1 A:VAL299 4.3 27.7 1.0
CG A:LEU298 4.5 28.3 1.0
CB A:VAL379 4.6 27.1 1.0
CB A:LEU298 4.6 25.6 1.0
N A:VAL299 4.6 25.1 1.0
C11 A:4061001 4.6 37.7 1.0
O42 A:4061001 4.7 38.8 1.0
NE2 A:HIS361 4.7 29.3 1.0
CD2 A:HIS361 4.7 28.9 1.0
CA A:VAL379 4.8 24.9 1.0
CB A:ALA380 4.8 18.5 1.0
CB A:ASP381 4.8 41.8 1.0
CA A:LEU298 4.9 30.5 1.0
CD1 A:ILE293 4.9 50.9 1.0
C41 A:4061001 4.9 37.8 1.0
CD1 A:LEU298 5.0 33.5 1.0
C3 A:4061001 5.0 38.0 1.0

Fluorine binding site 4 out of 6 in 2e2b

Go back to Fluorine Binding Sites List in 2e2b
Fluorine binding site 4 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406


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 the C-Abl Kinase Domain in Complex with Inno-406 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:47.4
occ:1.00
 F8 B:4061002 0.0 47.4 1.0
C7 B:4061002 1.4 47.5 1.0
F10 B:4061002 2.2 48.1 1.0
F9 B:4061002 2.2 47.4 1.0
C5 B:4061002 2.4 47.5 1.0
CD2 B:HIS361 3.2 27.2 1.0
C4 B:4061002 3.2 47.3 1.0
C11 B:4061002 3.5 47.2 1.0
C6 B:4061002 3.5 46.9 1.0
NE2 B:HIS361 3.6 31.6 1.0
CD2 B:LEU354 3.7 49.2 1.0
CG B:HIS361 4.1 29.7 1.0
CG1 B:VAL379 4.1 35.8 1.0
CD2 B:LEU298 4.3 35.9 1.0
O B:ALA380 4.3 29.4 1.0
CB B:ASP381 4.4 48.6 1.0
C B:ALA380 4.5 31.4 1.0
C3 B:4061002 4.6 47.2 1.0
CE1 B:HIS361 4.6 33.9 1.0
N12 B:4061002 4.6 47.5 1.0
C16 B:4061002 4.7 47.5 1.0
CG B:LEU354 4.7 49.1 1.0
CD1 B:LEU354 4.7 45.5 1.0
C1 B:4061002 4.7 47.2 1.0
CB B:HIS361 4.8 26.6 1.0
CA B:ALA380 4.8 30.0 1.0
ND1 B:HIS361 4.9 32.0 1.0
N B:ASP381 4.9 32.3 1.0

Fluorine binding site 5 out of 6 in 2e2b

Go back to Fluorine Binding Sites List in 2e2b
Fluorine binding site 5 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406


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 the C-Abl Kinase Domain in Complex with Inno-406 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:47.4
occ:1.00
 F9 B:4061002 0.0 47.4 1.0
C7 B:4061002 1.4 47.5 1.0
F8 B:4061002 2.2 47.4 1.0
F10 B:4061002 2.2 48.1 1.0
C5 B:4061002 2.4 47.5 1.0
C4 B:4061002 3.2 47.3 1.0
CD1 B:ILE293 3.2 51.3 1.0
C11 B:4061002 3.4 47.2 1.0
C6 B:4061002 3.5 46.9 1.0
CD2 B:LEU298 3.5 35.9 1.0
CD1 B:LEU354 3.8 45.5 1.0
CD2 B:LEU354 4.0 49.2 1.0
CD1 B:LEU298 4.1 38.9 1.0
CG B:LEU298 4.3 34.0 1.0
CG B:LEU354 4.5 49.1 1.0
C3 B:4061002 4.5 47.2 1.0
CG1 B:ILE293 4.6 47.6 1.0
CB B:LEU298 4.7 32.5 1.0
C1 B:4061002 4.8 47.2 1.0
N12 B:4061002 4.8 47.5 1.0

Fluorine binding site 6 out of 6 in 2e2b

Go back to Fluorine Binding Sites List in 2e2b
Fluorine binding site 6 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Inno-406


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 the C-Abl Kinase Domain in Complex with Inno-406 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:48.1
occ:1.00
 F10 B:4061002 0.0 48.1 1.0
C7 B:4061002 1.4 47.5 1.0
F8 B:4061002 2.2 47.4 1.0
F9 B:4061002 2.2 47.4 1.0
C5 B:4061002 2.5 47.5 1.0
C6 B:4061002 2.8 46.9 1.0
O B:VAL379 3.3 37.8 1.0
CD2 B:LEU298 3.3 35.9 1.0
CA B:ALA380 3.5 30.0 1.0
C B:VAL379 3.7 40.5 1.0
N B:ALA380 3.8 31.3 1.0
C B:ALA380 3.8 31.4 1.0
CG1 B:VAL379 3.8 35.8 1.0
C4 B:4061002 3.9 47.3 1.0
O B:ALA380 4.1 29.4 1.0
C1 B:4061002 4.2 47.2 1.0
N B:ASP381 4.3 32.3 1.0
CG1 B:VAL299 4.4 32.6 1.0
CG B:LEU298 4.5 34.0 1.0
CB B:VAL379 4.5 39.8 1.0
CB B:LEU298 4.6 32.5 1.0
NE2 B:HIS361 4.7 31.6 1.0
CD2 B:HIS361 4.7 27.2 1.0
C11 B:4061002 4.7 47.2 1.0
O42 B:4061002 4.7 47.2 1.0
N B:VAL299 4.7 37.5 1.0
CA B:VAL379 4.8 39.2 1.0
CB B:ALA380 4.9 22.9 1.0
CA B:LEU298 4.9 37.4 1.0
CB B:ASP381 4.9 48.6 1.0
C41 B:4061002 5.0 47.0 1.0
CD1 B:LEU298 5.0 38.9 1.0
C3 B:4061002 5.0 47.2 1.0
CD1 B:ILE293 5.0 51.3 1.0
CD2 B:LEU354 5.0 49.2 1.0

Reference:

T.Horio, T.Hamasaki, T.Inoue, T.Wakayama, S.Itou, H.Naito, T.Asaki, H.Hayase, T.Niwa. Structural Factors Contributing to the Abl/Lyn Dual Inhibitory Activity of 3-Substituted Benzamide Derivatives Bioorg.Med.Chem.Lett. V. 17 2712 2007.
ISSN: ISSN 0960-894X
PubMed: 17376680
DOI: 10.1016/J.BMCL.2007.03.002
Page generated: Wed Jul 31 14:06:47 2024

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