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Fluorine in PDB 4l7s: Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor

Enzymatic activity of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor

All present enzymatic activity of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor, PDB code: 4l7s was solved by D.O.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.03
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 146.857, 69.523, 68.617, 90.00, 108.18, 90.00
R / Rfree (%) 17.2 / 22.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor (pdb code 4l7s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor, PDB code: 4l7s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4l7s

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Fluorine binding site 1 out of 6 in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:50.3
occ:1.00
 F44 A:G7K701 0.0 50.3 1.0
C43 A:G7K701 1.5 55.3 1.0
F45 A:G7K701 2.2 72.5 1.0
C19 A:G7K701 2.5 39.1 1.0
C46 A:G7K701 2.5 75.5 1.0
C17 A:G7K701 2.8 30.3 1.0
C47 A:G7K701 2.9 98.0 1.0
O A:GLU439 3.1 45.8 1.0
N20 A:G7K701 3.7 37.9 1.0
C55 A:G7K701 3.8 90.2 1.0
C A:GLU439 4.0 41.7 1.0
CE2 A:PHE437 4.1 28.4 1.0
CZ A:PHE437 4.1 30.7 1.0
C16 A:G7K701 4.2 28.5 1.0
C49 A:G7K701 4.3 0.7 1.0
N A:GLY441 4.6 41.2 1.0
CA A:HIS440 4.6 41.4 1.0
N A:HIS440 4.6 39.6 1.0
O A:MET438 4.7 38.1 1.0
C A:HIS440 4.7 41.5 1.0
C21 A:G7K701 4.7 32.7 1.0
O A:HOH959 4.7 45.4 1.0
CA A:GLU439 4.8 43.8 1.0
C53 A:G7K701 4.9 0.5 1.0

Fluorine binding site 2 out of 6 in 4l7s

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Fluorine binding site 2 out of 6 in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:72.5
occ:1.00
 F45 A:G7K701 0.0 72.5 1.0
C43 A:G7K701 1.4 55.3 1.0
F44 A:G7K701 2.2 50.3 1.0
C46 A:G7K701 2.3 75.5 1.0
C19 A:G7K701 2.3 39.1 1.0
C55 A:G7K701 2.8 90.2 1.0
N20 A:G7K701 2.8 37.9 1.0
C47 A:G7K701 3.4 98.0 1.0
C17 A:G7K701 3.4 30.3 1.0
C21 A:G7K701 4.0 32.7 1.0
C53 A:G7K701 4.1 0.5 1.0
O A:HOH889 4.5 56.2 1.0
C49 A:G7K701 4.5 0.7 1.0
C16 A:G7K701 4.5 28.5 1.0
C51 A:G7K701 4.8 0.9 1.0
CG2 A:ILE369 4.8 34.7 1.0
N42 A:G7K701 4.8 28.5 1.0
N22 A:G7K701 4.9 35.0 1.0
CZ A:PHE437 4.9 30.7 1.0

Fluorine binding site 3 out of 6 in 4l7s

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Fluorine binding site 3 out of 6 in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:0.6
occ:1.00
 F52 A:G7K701 0.0 0.6 1.0
C51 A:G7K701 1.4 0.9 1.0
C49 A:G7K701 2.3 0.7 1.0
C53 A:G7K701 2.4 0.5 1.0
O A:HOH898 3.3 43.6 1.0
C47 A:G7K701 3.6 98.0 1.0
C55 A:G7K701 3.6 90.2 1.0
OG1 A:THR449 3.7 57.1 1.0
CG2 A:THR449 4.0 59.1 1.0
C46 A:G7K701 4.1 75.5 1.0
CB A:THR449 4.4 57.8 1.0
O A:HIS440 4.6 40.5 1.0
O A:HOH930 4.6 55.1 1.0
CA A:TYR446 4.8 37.4 1.0
O A:ASP445 4.9 39.6 1.0
CD1 A:TYR446 5.0 42.4 1.0
N A:TYR446 5.0 35.9 1.0

Fluorine binding site 4 out of 6 in 4l7s

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Fluorine binding site 4 out of 6 in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:51.7
occ:1.00
 F44 B:G7K701 0.0 51.7 1.0
C43 B:G7K701 1.5 49.2 1.0
F45 B:G7K701 2.4 52.5 1.0
C19 B:G7K701 2.5 36.0 1.0
C46 B:G7K701 2.5 56.7 1.0
N20 B:G7K701 2.9 34.2 1.0
C55 B:G7K701 2.9 66.0 1.0
C17 B:G7K701 3.6 29.6 1.0
C47 B:G7K701 3.7 53.1 1.0
C21 B:G7K701 4.1 32.1 1.0
C B:HIS440 4.2 32.9 1.0
C53 B:G7K701 4.3 61.2 1.0
N B:GLY441 4.3 33.0 1.0
O B:HIS440 4.4 31.2 1.0
O B:GLU439 4.4 35.3 1.0
O B:HOH904 4.5 28.0 1.0
CA B:GLY441 4.5 32.8 1.0
CA B:HIS440 4.6 33.0 1.0
C16 B:G7K701 4.7 28.2 1.0
O B:HOH878 4.8 34.2 1.0
C49 B:G7K701 4.9 49.8 1.0
N22 B:G7K701 5.0 33.0 1.0
N42 B:G7K701 5.0 30.4 1.0
O B:HOH853 5.0 44.6 1.0

Fluorine binding site 5 out of 6 in 4l7s

Go back to Fluorine Binding Sites List in 4l7s
Fluorine binding site 5 out of 6 in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:52.5
occ:1.00
 F45 B:G7K701 0.0 52.5 1.0
C43 B:G7K701 1.4 49.2 1.0
C46 B:G7K701 2.3 56.7 1.0
F44 B:G7K701 2.4 51.7 1.0
C19 B:G7K701 2.4 36.0 1.0
C47 B:G7K701 2.6 53.1 1.0
C17 B:G7K701 2.7 29.6 1.0
O B:GLU439 2.8 35.3 1.0
C55 B:G7K701 3.5 66.0 1.0
N20 B:G7K701 3.6 34.2 1.0
C B:GLU439 3.7 33.7 1.0
C49 B:G7K701 4.0 49.8 1.0
CZ B:PHE437 4.1 29.1 1.0
C16 B:G7K701 4.1 28.2 1.0
O B:HOH821 4.2 67.0 1.0
CA B:HIS440 4.3 33.0 1.0
N B:HIS440 4.3 30.8 1.0
N B:GLY441 4.3 33.0 1.0
CE2 B:PHE437 4.4 29.1 1.0
C B:HIS440 4.4 32.9 1.0
O B:MET438 4.5 33.0 1.0
CA B:GLU439 4.6 37.8 1.0
C21 B:G7K701 4.6 32.1 1.0
C53 B:G7K701 4.7 61.2 1.0
C51 B:G7K701 4.8 58.0 1.0
N42 B:G7K701 4.9 30.4 1.0

Fluorine binding site 6 out of 6 in 4l7s

Go back to Fluorine Binding Sites List in 4l7s
Fluorine binding site 6 out of 6 in the Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Kinase Domain Mutant of Human Itk in Complex with An Aminobenzothiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:54.9
occ:1.00
 F52 B:G7K701 0.0 54.9 1.0
C51 B:G7K701 1.4 58.0 1.0
C49 B:G7K701 2.3 49.8 1.0
C53 B:G7K701 2.4 61.2 1.0
C47 B:G7K701 3.6 53.1 1.0
C55 B:G7K701 3.6 66.0 1.0
CG B:GLN367 3.7 41.2 1.0
CG2 B:ILE369 3.9 36.7 1.0
C46 B:G7K701 4.1 56.7 1.0
CB B:GLN367 4.5 38.4 1.0
CD B:GLN367 4.7 44.5 1.0
CD2 B:LEU379 5.0 35.8 1.0

Reference:

C.M.Alder, M.Ambler, A.J.Campbell, A.C.Champigny, A.M.Deakin, J.D.Harling, C.A.Harris, T.Longstaff, S.Lynn, A.C.Maxwell, C.J.Mooney, C.Scullion, O.M.Singh, I.E.Smith, D.O.Somers, C.J.Tame, G.Wayne, C.Wilson, J.M.Woolven. Identification of A Novel and Selective Series of Itk Inhibitors Via A Template-Hopping Strategy. Acs Med Chem Lett V. 4 948 2013.
ISSN: ISSN 1948-5875
PubMed: 24900590
DOI: 10.1021/ML400206Q
Page generated: Mon Jul 14 23:00:06 2025

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