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Fluorine in PDB 2r9s: C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor

Enzymatic activity of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor

All present enzymatic activity of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor:
2.7.11.24;

Protein crystallography data

The structure of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor, PDB code: 2r9s was solved by J.Habel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.63 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.318, 81.344, 123.760, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 29

Fluorine Binding Sites:

The binding sites of Fluorine atom in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor (pdb code 2r9s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor, PDB code: 2r9s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2r9s

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Fluorine binding site 1 out of 6 in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:60.3
occ:0.97
 F1 A:TFA601 0.0 60.3 1.0
C2 A:TFA601 1.3 64.3 1.0
F3 A:TFA601 2.1 65.7 1.0
F2 A:TFA601 2.3 65.2 1.0
C1 A:TFA601 2.3 64.8 1.0
O A:TFA601 2.5 67.1 1.0
C06 A:255502 3.3 33.7 1.0
O A:SER193 3.3 42.2 1.0
ND2 A:ASN152 3.3 43.4 1.0
N A:SER72 3.4 53.6 1.0
CA A:GLY71 3.6 52.6 1.0
C09 A:255502 3.9 32.8 1.0
O A:SER72 3.9 53.6 1.0
C A:GLY71 3.9 53.6 1.0
OG A:SER72 4.0 53.4 1.0
CB A:ASN152 4.1 44.3 1.0
CG A:ASN152 4.2 42.7 1.0
CA A:SER72 4.4 53.3 1.0
C14 A:255502 4.4 33.4 1.0
C A:SER193 4.4 43.3 1.0
CB A:SER72 4.5 53.7 1.0
C A:SER72 4.6 53.6 1.0
CD1 A:LEU206 4.6 37.7 1.0
N A:GLY71 4.7 50.8 1.0
CB A:SER193 4.8 43.9 1.0
C08 A:255502 4.8 19.5 1.0
O A:ILE70 4.9 50.4 1.0
CA A:SER193 4.9 43.7 1.0
O A:HOH880 4.9 53.0 1.0

Fluorine binding site 2 out of 6 in 2r9s

Go back to Fluorine Binding Sites List in 2r9s
Fluorine binding site 2 out of 6 in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:65.2
occ:0.97
 F2 A:TFA601 0.0 65.2 1.0
C2 A:TFA601 1.3 64.3 1.0
F3 A:TFA601 2.1 65.7 1.0
F1 A:TFA601 2.3 60.3 1.0
C1 A:TFA601 2.3 64.8 1.0
O A:TFA601 3.1 67.1 1.0
O A:SER72 3.1 53.6 1.0
O A:ILE70 3.2 50.4 1.0
CA A:GLY71 3.5 52.6 1.0
C A:GLY71 3.7 53.6 1.0
N A:SER72 3.7 53.6 1.0
CG2 A:VAL78 3.8 40.1 1.0
C A:ILE70 3.9 49.4 1.0
O A:HOH840 4.0 37.5 1.0
CB A:VAL78 4.0 41.6 1.0
N A:GLY71 4.0 50.8 1.0
C A:SER72 4.1 53.6 1.0
C06 A:255502 4.1 33.7 1.0
C08 A:255502 4.1 19.5 1.0
C09 A:255502 4.3 32.8 1.0
C05 A:255502 4.4 19.0 1.0
CA A:SER72 4.5 53.3 1.0
O A:GLY71 4.5 54.2 1.0
O A:HOH893 4.6 42.4 1.0
CG1 A:VAL78 4.6 37.7 1.0
OG A:SER72 4.7 53.4 1.0
C14 A:255502 4.9 33.4 1.0
CD1 A:LEU206 4.9 37.7 1.0
CG1 A:ILE70 4.9 44.0 1.0
O A:HOH913 5.0 49.4 1.0

Fluorine binding site 3 out of 6 in 2r9s

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Fluorine binding site 3 out of 6 in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:65.7
occ:0.97
 F3 A:TFA601 0.0 65.7 1.0
C2 A:TFA601 1.3 64.3 1.0
F1 A:TFA601 2.1 60.3 1.0
F2 A:TFA601 2.1 65.2 1.0
C1 A:TFA601 2.3 64.8 1.0
C08 A:255502 3.0 19.5 1.0
C09 A:255502 3.2 32.8 1.0
C05 A:255502 3.3 19.0 1.0
CD1 A:LEU206 3.3 37.7 1.0
O A:TFA601 3.3 67.1 1.0
C06 A:255502 3.5 33.7 1.0
CG1 A:VAL196 3.9 38.3 1.0
O A:SER193 4.1 42.2 1.0
C19 A:255502 4.3 23.5 1.0
C27 A:255502 4.3 31.1 1.0
CG A:LEU206 4.5 47.0 1.0
C04 A:255502 4.6 18.6 1.0
CA A:GLY71 4.7 52.6 1.0
CG2 A:VAL78 4.8 40.1 1.0
C14 A:255502 4.8 33.4 1.0
N23 A:255502 4.8 31.2 1.0
O A:SER72 4.8 53.6 1.0
CB A:ASN152 4.9 44.3 1.0
O A:HOH913 4.9 49.4 1.0
ND2 A:ASN152 5.0 43.4 1.0

Fluorine binding site 4 out of 6 in 2r9s

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Fluorine binding site 4 out of 6 in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:62.6
occ:0.97
 F1 B:TFA602 0.0 62.6 1.0
C2 B:TFA602 1.3 66.6 1.0
F3 B:TFA602 2.2 67.7 1.0
F2 B:TFA602 2.2 69.3 1.0
C1 B:TFA602 2.3 66.8 1.0
O B:TFA602 2.7 67.1 1.0
C06 B:255501 3.2 31.9 1.0
O B:SER193 3.6 44.2 1.0
C09 B:255501 3.6 29.2 1.0
ND2 B:ASN152 3.7 40.4 1.0
N B:SER72 3.7 53.7 1.0
CA B:GLY71 3.9 52.6 1.0
CB B:ASN152 4.2 43.9 1.0
C B:GLY71 4.3 53.5 1.0
O B:SER72 4.3 52.7 1.0
C14 B:255501 4.3 32.1 1.0
C08 B:255501 4.4 31.9 1.0
CG B:ASN152 4.4 42.7 1.0
OG B:SER72 4.5 52.1 1.0
CD1 B:LEU206 4.6 43.2 1.0
CG1 B:VAL196 4.6 42.1 1.0
C B:SER193 4.7 44.7 1.0
CA B:SER72 4.7 53.4 1.0
N B:GLY71 4.8 51.3 1.0
C05 B:255501 4.9 31.3 1.0
CB B:SER72 4.9 53.5 1.0
C27 B:255501 5.0 30.2 1.0

Fluorine binding site 5 out of 6 in 2r9s

Go back to Fluorine Binding Sites List in 2r9s
Fluorine binding site 5 out of 6 in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:69.3
occ:0.97
 F2 B:TFA602 0.0 69.3 1.0
C2 B:TFA602 1.3 66.6 1.0
F3 B:TFA602 2.2 67.7 1.0
F1 B:TFA602 2.2 62.6 1.0
C1 B:TFA602 2.3 66.8 1.0
O B:ILE70 3.0 51.3 1.0
CA B:GLY71 3.2 52.6 1.0
C B:ILE70 3.4 50.1 1.0
O B:TFA602 3.5 67.1 1.0
N B:SER72 3.5 53.7 1.0
N B:GLY71 3.5 51.3 1.0
O B:SER72 3.5 52.7 1.0
C B:GLY71 3.6 53.5 1.0
C06 B:255501 3.8 31.9 1.0
C09 B:255501 4.0 29.2 1.0
C08 B:255501 4.1 31.9 1.0
CB B:VAL78 4.2 42.8 1.0
O B:HOH885 4.3 40.1 1.0
C B:SER72 4.3 53.3 1.0
C14 B:255501 4.3 32.1 1.0
CG2 B:VAL78 4.4 40.3 1.0
CG1 B:ILE70 4.4 46.9 1.0
CA B:SER72 4.5 53.4 1.0
O B:GLY71 4.5 53.0 1.0
C05 B:255501 4.5 31.3 1.0
CG1 B:VAL78 4.6 41.1 1.0
CA B:ILE70 4.7 48.4 1.0
CB B:ILE70 4.7 48.0 1.0
C27 B:255501 4.8 30.2 1.0
CD1 B:ILE70 4.9 46.5 1.0

Fluorine binding site 6 out of 6 in 2r9s

Go back to Fluorine Binding Sites List in 2r9s
Fluorine binding site 6 out of 6 in the C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of C-Jun N-Terminal Kinase 3 with 3,5-Disubstituted Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:67.7
occ:0.97
 F3 B:TFA602 0.0 67.7 1.0
C2 B:TFA602 1.3 66.6 1.0
F2 B:TFA602 2.2 69.3 1.0
F1 B:TFA602 2.2 62.6 1.0
C1 B:TFA602 2.3 66.8 1.0
C08 B:255501 2.7 31.9 1.0
C05 B:255501 2.8 31.3 1.0
O B:TFA602 2.9 67.1 1.0
CD1 B:LEU206 3.5 43.2 1.0
C09 B:255501 3.5 29.2 1.0
C06 B:255501 3.9 31.9 1.0
CG1 B:VAL196 4.2 42.1 1.0
C19 B:255501 4.2 31.4 1.0
C04 B:255501 4.3 34.3 1.0
C27 B:255501 4.4 30.2 1.0
CG2 B:VAL78 4.5 40.3 1.0
CG1 B:VAL78 4.6 41.1 1.0
CB B:VAL78 4.6 42.8 1.0
CG B:LEU206 4.6 47.4 1.0
N23 B:255501 4.8 30.9 1.0
O B:SER72 4.8 52.7 1.0
O B:SER193 4.9 44.2 1.0
CD2 B:LEU206 4.9 50.8 1.0

Reference:

R.Jiang, D.Duckett, W.Chen, J.Habel, Y.Y.Ling, P.Lograsso, T.M.Kamenecka. 3,5-Disubstituted Quinolines As Novel C-Jun N-Terminal Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 17 6378 2007.
ISSN: ISSN 0960-894X
PubMed: 17911023
DOI: 10.1016/J.BMCL.2007.08.054
Page generated: Wed Jul 31 15:57:44 2024

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