Fluorine in PDB 8qqg: Structure of Braf in Complex with Exarafenib (Kin-2787).

Enzymatic activity of Structure of Braf in Complex with Exarafenib (Kin-2787).

All present enzymatic activity of Structure of Braf in Complex with Exarafenib (Kin-2787).:
2.7.11.1;

Protein crystallography data

The structure of Structure of Braf in Complex with Exarafenib (Kin-2787)., PDB code: 8qqg was solved by A.Schmitt, E.Costanzi, R.Kania, Y.K.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 146.21 / 2.98
Space group I 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 206.778, 206.778, 149.382, 90, 90, 90
R / Rfree (%) 22.4 / 26.1

Other elements in 8qqg:

The structure of Structure of Braf in Complex with Exarafenib (Kin-2787). also contains other interesting chemical elements:

Chlorine (Cl) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Braf in Complex with Exarafenib (Kin-2787). (pdb code 8qqg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Structure of Braf in Complex with Exarafenib (Kin-2787)., PDB code: 8qqg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 8qqg

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Fluorine binding site 1 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:45.3
occ:1.00
 F37 A:WJ9801 0.0 45.3 1.0
C36 A:WJ9801 1.4 44.4 1.0
F38 A:WJ9801 2.3 45.6 1.0
F39 A:WJ9801 2.3 45.0 1.0
C35 A:WJ9801 2.4 42.9 1.0
CD2 A:HIS573 3.2 48.0 1.0
CD1 A:LEU566 3.5 58.3 1.0
CG A:HIS573 3.7 48.1 1.0
C32 A:WJ9801 3.7 41.6 1.0
CD2 A:LEU566 3.8 57.6 1.0
NE2 A:HIS573 3.8 47.7 1.0
CB A:HIS573 4.1 49.1 1.0
CA A:HIS573 4.2 50.6 1.0
CG A:LEU566 4.3 57.3 1.0
CG2 A:ILE571 4.3 58.8 1.0
C34 A:WJ9801 4.4 41.0 1.0
ND1 A:HIS573 4.5 47.8 1.0
CE1 A:HIS573 4.6 47.1 1.0
CG2 A:ILE591 4.8 50.0 1.0
C31 A:WJ9801 4.8 41.2 1.0
N A:HIS573 4.9 50.9 1.0

Fluorine binding site 2 out of 9 in 8qqg

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Fluorine binding site 2 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:45.6
occ:1.00
 F38 A:WJ9801 0.0 45.6 1.0
C36 A:WJ9801 1.4 44.4 1.0
F39 A:WJ9801 2.3 45.0 1.0
F37 A:WJ9801 2.3 45.3 1.0
C35 A:WJ9801 2.4 42.9 1.0
C32 A:WJ9801 3.1 41.6 1.0
CD2 A:LEU566 3.3 57.6 1.0
CG1 A:VAL503 3.6 57.3 1.0
C34 A:WJ9801 4.0 41.0 1.0
CG2 A:ILE571 4.1 58.8 1.0
CG2 A:THR507 4.2 53.1 1.0
C31 A:WJ9801 4.3 41.2 1.0
CD1 A:LEU566 4.4 58.3 1.0
CG A:LEU566 4.5 57.3 1.0
CD1 A:ILE571 5.0 61.3 1.0

Fluorine binding site 3 out of 9 in 8qqg

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Fluorine binding site 3 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:45.0
occ:1.00
 F39 A:WJ9801 0.0 45.0 1.0
C36 A:WJ9801 1.4 44.4 1.0
F38 A:WJ9801 2.3 45.6 1.0
F37 A:WJ9801 2.3 45.3 1.0
C35 A:WJ9801 2.4 42.9 1.0
C34 A:WJ9801 2.8 41.0 1.0
C32 A:WJ9801 2.8 41.6 1.0
O A:ILE591 4.0 51.7 1.0
CA A:GLY592 4.0 56.6 1.0
CD2 A:HIS573 4.3 48.0 1.0
N29 A:WJ9801 4.3 41.4 1.0
NE2 A:HIS573 4.3 47.7 1.0
C31 A:WJ9801 4.3 41.2 1.0
C A:ILE591 4.4 51.4 1.0
C A:GLY592 4.4 58.2 1.0
N A:GLY592 4.4 54.2 1.0
CG2 A:ILE591 4.5 50.0 1.0
CD1 A:LEU566 4.6 58.3 1.0
CD2 A:LEU566 4.6 57.6 1.0
O A:GLY592 4.6 56.7 1.0
CG2 A:ILE512 4.8 49.1 1.0
O28 A:WJ9801 4.9 43.8 1.0
N A:ASP593 4.9 62.1 1.0
C30 A:WJ9801 5.0 41.2 1.0

Fluorine binding site 4 out of 9 in 8qqg

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Fluorine binding site 4 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:26.6
occ:1.00
 F37 B:WJ9801 0.0 26.6 1.0
C36 B:WJ9801 1.4 26.6 1.0
F39 B:WJ9801 2.3 26.5 1.0
F38 B:WJ9801 2.3 26.5 1.0
C35 B:WJ9801 2.4 26.6 1.0
C34 B:WJ9801 3.1 26.3 1.0
C32 B:WJ9801 3.1 26.3 1.0
CD2 B:HIS573 3.5 43.4 1.0
NE2 B:HIS573 3.7 43.2 1.0
CA B:GLY592 3.9 38.5 1.0
C B:GLY592 4.2 40.2 1.0
O B:ILE591 4.2 33.4 1.0
O B:GLY592 4.4 39.0 1.0
N B:GLY592 4.4 37.4 1.0
CG2 B:ILE591 4.4 36.4 1.0
CD1 B:LEU566 4.4 37.6 1.0
C B:ILE591 4.4 35.5 1.0
C31 B:WJ9801 4.5 26.1 1.0
N29 B:WJ9801 4.5 26.4 1.0
CG B:HIS573 4.5 42.8 1.0
CE1 B:HIS573 4.7 42.5 1.0
N B:ASP593 4.7 44.5 1.0
CD2 B:LEU566 4.7 36.6 1.0

Fluorine binding site 5 out of 9 in 8qqg

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Fluorine binding site 5 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:26.5
occ:1.00
 F38 B:WJ9801 0.0 26.5 1.0
C36 B:WJ9801 1.4 26.6 1.0
F37 B:WJ9801 2.3 26.6 1.0
F39 B:WJ9801 2.3 26.5 1.0
C35 B:WJ9801 2.4 26.6 1.0
C32 B:WJ9801 2.8 26.3 1.0
C34 B:WJ9801 3.7 26.3 1.0
CG1 B:VAL503 3.8 35.9 1.0
CD2 B:LEU566 3.8 36.6 1.0
CG2 B:THR507 3.9 35.6 1.0
C31 B:WJ9801 4.2 26.1 1.0
CD2 B:LEU504 4.4 35.2 1.0
CG2 B:ILE571 4.6 46.5 1.0
CG2 B:ILE512 4.7 32.9 1.0
CD1 B:LEU566 4.7 37.6 1.0
N29 B:WJ9801 4.9 26.4 1.0
CG B:LEU566 4.9 36.9 1.0

Fluorine binding site 6 out of 9 in 8qqg

Go back to Fluorine Binding Sites List in 8qqg
Fluorine binding site 6 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:26.5
occ:1.00
 F39 B:WJ9801 0.0 26.5 1.0
C36 B:WJ9801 1.4 26.6 1.0
F37 B:WJ9801 2.3 26.6 1.0
F38 B:WJ9801 2.3 26.5 1.0
C35 B:WJ9801 2.4 26.6 1.0
CD2 B:HIS573 3.6 43.4 1.0
CD2 B:LEU566 3.6 36.6 1.0
CD1 B:LEU566 3.6 37.6 1.0
C32 B:WJ9801 3.7 26.3 1.0
CG2 B:ILE571 3.8 46.5 1.0
CG B:HIS573 4.0 42.8 1.0
CA B:HIS573 4.1 44.9 1.0
CG B:LEU566 4.2 36.9 1.0
CB B:HIS573 4.2 43.9 1.0
NE2 B:HIS573 4.3 43.2 1.0
C34 B:WJ9801 4.5 26.3 1.0
CG1 B:VAL503 4.6 35.9 1.0
N B:HIS573 4.7 45.6 1.0
C31 B:WJ9801 4.8 26.1 1.0
ND1 B:HIS573 4.9 42.6 1.0

Fluorine binding site 7 out of 9 in 8qqg

Go back to Fluorine Binding Sites List in 8qqg
Fluorine binding site 7 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:54.1
occ:1.00
 F37 C:WJ9801 0.0 54.1 1.0
C36 C:WJ9801 1.4 53.9 1.0
F39 C:WJ9801 2.3 55.4 1.0
F38 C:WJ9801 2.3 55.9 1.0
C35 C:WJ9801 2.4 51.7 1.0
C34 C:WJ9801 2.9 49.2 1.0
C32 C:WJ9801 3.0 49.7 1.0
CA C:GLY592 4.0 48.0 1.0
CD2 C:HIS573 4.0 48.4 1.0
O C:ILE591 4.0 43.1 1.0
NE2 C:HIS573 4.1 47.8 1.0
C C:GLY592 4.4 49.7 1.0
N29 C:WJ9801 4.4 48.7 1.0
C31 C:WJ9801 4.4 49.1 1.0
C C:ILE591 4.4 43.7 1.0
CD1 C:LEU566 4.4 51.2 1.0
N C:GLY592 4.5 45.1 1.0
CD2 C:LEU566 4.5 52.0 1.0
CG2 C:ILE512 4.5 39.7 1.0
CG2 C:ILE591 4.5 42.6 1.0
O C:GLY592 4.7 48.8 1.0
CD2 C:LEU504 4.8 52.9 1.0
N C:ASP593 4.9 51.6 1.0

Fluorine binding site 8 out of 9 in 8qqg

Go back to Fluorine Binding Sites List in 8qqg
Fluorine binding site 8 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:55.9
occ:1.00
 F38 C:WJ9801 0.0 55.9 1.0
C36 C:WJ9801 1.4 53.9 1.0
F37 C:WJ9801 2.3 54.1 1.0
F39 C:WJ9801 2.3 55.4 1.0
C35 C:WJ9801 2.4 51.7 1.0
C32 C:WJ9801 2.9 49.7 1.0
CG1 C:VAL503 3.5 56.5 1.0
CD2 C:LEU566 3.6 52.0 1.0
C34 C:WJ9801 3.8 49.2 1.0
C31 C:WJ9801 4.2 49.1 1.0
CG2 C:ILE571 4.2 58.4 1.0
CG2 C:THR507 4.3 52.4 1.0
CD2 C:LEU504 4.5 52.9 1.0
CD1 C:LEU566 4.7 51.2 1.0
CG C:LEU566 4.8 51.1 1.0
CB C:VAL503 4.8 56.0 1.0
CG2 C:ILE512 4.9 39.7 1.0
N29 C:WJ9801 5.0 48.7 1.0

Fluorine binding site 9 out of 9 in 8qqg

Go back to Fluorine Binding Sites List in 8qqg
Fluorine binding site 9 out of 9 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:55.4
occ:1.00
 F39 C:WJ9801 0.0 55.4 1.0
C36 C:WJ9801 1.4 53.9 1.0
F37 C:WJ9801 2.3 54.1 1.0
F38 C:WJ9801 2.3 55.9 1.0
C35 C:WJ9801 2.4 51.7 1.0
CD2 C:HIS573 3.3 48.4 1.0
CD1 C:LEU566 3.4 51.2 1.0
CD2 C:LEU566 3.6 52.0 1.0
C32 C:WJ9801 3.7 49.7 1.0
CG C:HIS573 3.9 49.0 1.0
CG2 C:ILE571 4.1 58.4 1.0
CG C:LEU566 4.1 51.1 1.0
NE2 C:HIS573 4.1 47.8 1.0
CA C:HIS573 4.1 52.3 1.0
CB C:HIS573 4.2 51.1 1.0
C34 C:WJ9801 4.4 49.2 1.0
ND1 C:HIS573 4.8 47.8 1.0
N C:HIS573 4.8 51.4 1.0
C31 C:WJ9801 4.9 49.1 1.0
CE1 C:HIS573 4.9 48.5 1.0
CB C:LEU566 4.9 50.4 1.0
CG1 C:VAL503 4.9 56.5 1.0

Reference:

A.Schmitt, E.Costanzi, R.Kania, Y.K.Chen. Structure of Braf in Complex with Exarafenib (Kin-2787). To Be Published.
Page generated: Fri Aug 2 22:31:08 2024

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