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Fluorine in PDB 6v2u: Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib

Enzymatic activity of Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib

All present enzymatic activity of Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib, PDB code: 6v2u was solved by K.Li, G.Gonzalez Del-Pino, E.Park, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.48 / 3.78
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 89.618, 89.618, 164.583, 90.00, 90.00, 90.00
R / Rfree (%) 28.1 / 30.9

Other elements in 6v2u:

The structure of Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib (pdb code 6v2u). 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 Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib, PDB code: 6v2u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6v2u

Go back to Fluorine Binding Sites List in 6v2u
Fluorine binding site 1 out of 6 in the Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib


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 Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:82.3
occ:1.00
F39 A:P06801 0.0 82.3 1.0
C32 A:P06801 1.4 78.0 1.0
C30 A:P06801 2.4 77.8 1.0
C31 A:P06801 2.4 77.7 1.0
C16 A:P06801 2.7 81.9 1.0
N40 A:P06801 2.7 82.9 1.0
N A:ASP594 2.8 82.5 1.0
N15 A:P06801 3.0 85.1 1.0
CA A:ASP594 3.2 90.4 1.0
CB A:ASP594 3.2 97.9 1.0
C35 A:P06801 3.6 83.4 1.0
C33 A:P06801 3.6 78.4 1.0
C12 A:P06801 3.8 84.6 1.0
NZ A:LYS483 3.8 91.0 1.0
C A:GLY593 3.8 73.0 1.0
OD1 A:ASP594 4.0 0.8 1.0
CZ A:PHE583 4.0 75.9 1.0
CE2 A:PHE583 4.1 74.6 1.0
C14 A:P06801 4.1 86.6 1.0
CG A:ASP594 4.1 0.7 1.0
C37 A:P06801 4.1 83.5 1.0
CA A:GLY593 4.3 69.5 1.0
S42 A:P06801 4.4 78.5 1.0
CD2 A:LEU514 4.5 79.7 1.0
S13 A:P06801 4.5 85.5 1.0
CE A:LYS483 4.6 89.8 1.0
C4 A:P06801 4.6 72.1 1.0
C A:ASP594 4.7 89.5 1.0
C2 A:P06801 4.7 81.5 1.0
O A:GLY593 4.7 73.8 1.0
O55 A:P06801 4.9 76.0 1.0
O54 A:P06801 5.0 89.3 1.0

Fluorine binding site 2 out of 6 in 6v2u

Go back to Fluorine Binding Sites List in 6v2u
Fluorine binding site 2 out of 6 in the Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib


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 Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:82.6
occ:1.00
F52 A:P06801 0.0 82.6 1.0
C49 A:P06801 1.4 80.2 1.0
C43 A:P06801 2.4 78.7 1.0
C50 A:P06801 2.4 82.6 1.0
O54 A:P06801 2.6 89.3 1.0
S42 A:P06801 3.0 78.5 1.0
CD1 A:LEU505 3.3 85.0 1.0
CG2 A:ILE527 3.3 77.1 1.0
CG2 A:THR529 3.4 75.0 1.0
C33 A:P06801 3.5 78.4 1.0
C47 A:P06801 3.6 82.1 1.0
C46 A:P06801 3.6 84.1 1.0
N40 A:P06801 4.1 82.9 1.0
O55 A:P06801 4.1 76.0 1.0
CB A:ILE527 4.1 76.8 1.0
C44 A:P06801 4.1 85.8 1.0
CD1 A:ILE527 4.2 94.5 1.0
C31 A:P06801 4.3 77.7 1.0
CG A:LEU505 4.4 85.3 1.0
CD2 A:LEU505 4.5 89.6 1.0
C37 A:P06801 4.5 83.5 1.0
CD A:LYS483 4.5 95.4 1.0
NZ A:LYS483 4.7 91.0 1.0
F53 A:P06801 4.8 84.7 1.0
CG1 A:ILE527 4.8 80.3 1.0
CB A:THR529 4.9 71.7 1.0
CD1 A:PHE516 4.9 76.4 1.0
CB A:LEU505 4.9 82.8 1.0

Fluorine binding site 3 out of 6 in 6v2u

Go back to Fluorine Binding Sites List in 6v2u
Fluorine binding site 3 out of 6 in the Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib


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 Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:84.7
occ:1.00
F53 A:P06801 0.0 84.7 1.0
C46 A:P06801 1.4 84.1 1.0
C44 A:P06801 2.4 85.8 1.0
C43 A:P06801 2.4 78.7 1.0
S42 A:P06801 3.0 78.5 1.0
O55 A:P06801 3.1 76.0 1.0
CA A:GLY593 3.3 69.5 1.0
N40 A:P06801 3.3 82.9 1.0
CE1 A:PHE595 3.5 69.3 1.0
C47 A:P06801 3.6 82.1 1.0
C49 A:P06801 3.6 80.2 1.0
CZ A:PHE595 3.6 56.5 1.0
CD1 A:PHE595 3.7 73.7 1.0
N A:ASP594 3.8 82.5 1.0
C A:GLY593 3.9 73.0 1.0
CE2 A:PHE595 3.9 61.2 1.0
CG A:PHE595 3.9 74.8 1.0
O A:ILE592 4.0 73.6 1.0
CD2 A:PHE595 4.0 76.3 1.0
C50 A:P06801 4.1 82.6 1.0
CB A:LEU514 4.3 73.7 1.0
O54 A:P06801 4.4 89.3 1.0
N A:GLY593 4.4 72.3 1.0
CD2 A:LEU514 4.5 79.7 1.0
N A:PHE595 4.5 86.4 1.0
C31 A:P06801 4.5 77.7 1.0
CD2 A:LEU505 4.6 89.6 1.0
C A:ILE592 4.7 73.7 1.0
F52 A:P06801 4.8 82.6 1.0
CB A:PHE595 4.8 74.3 1.0
O A:GLY593 4.8 73.8 1.0
CA A:ASP594 4.9 90.4 1.0
CG A:LEU514 5.0 73.9 1.0
O A:LEU514 5.0 78.6 1.0

Fluorine binding site 4 out of 6 in 6v2u

Go back to Fluorine Binding Sites List in 6v2u
Fluorine binding site 4 out of 6 in the Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib


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 Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:65.3
occ:1.00
F39 B:P06801 0.0 65.3 1.0
C32 B:P06801 1.4 60.5 1.0
C30 B:P06801 2.4 59.1 1.0
C31 B:P06801 2.4 59.6 1.0
C16 B:P06801 2.7 60.7 1.0
N40 B:P06801 2.7 58.6 1.0
N B:ASP594 2.9 67.6 1.0
N15 B:P06801 3.0 59.8 1.0
CA B:ASP594 3.3 77.4 1.0
CB B:ASP594 3.5 82.5 1.0
C35 B:P06801 3.6 58.9 1.0
C33 B:P06801 3.6 58.7 1.0
C12 B:P06801 3.8 60.8 1.0
C B:GLY593 3.9 61.2 1.0
C14 B:P06801 4.1 55.2 1.0
C37 B:P06801 4.1 57.8 1.0
CZ B:PHE583 4.1 62.6 1.0
CE2 B:PHE583 4.2 62.7 1.0
OD1 B:ASP594 4.2 85.5 1.0
NZ B:LYS483 4.3 63.8 1.0
CA B:GLY593 4.3 58.5 1.0
S42 B:P06801 4.3 55.5 1.0
CG B:ASP594 4.4 86.1 1.0
S13 B:P06801 4.5 64.7 1.0
CD2 B:LEU514 4.6 66.0 1.0
C4 B:P06801 4.7 58.7 1.0
C2 B:P06801 4.7 57.8 1.0
C B:ASP594 4.8 83.1 1.0
O B:GLY593 4.9 57.0 1.0
O54 B:P06801 4.9 68.1 1.0
O55 B:P06801 4.9 62.5 1.0
CE B:LYS483 5.0 67.6 1.0

Fluorine binding site 5 out of 6 in 6v2u

Go back to Fluorine Binding Sites List in 6v2u
Fluorine binding site 5 out of 6 in the Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib


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 Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:60.1
occ:1.00
F52 B:P06801 0.0 60.1 1.0
C49 B:P06801 1.4 53.4 1.0
C43 B:P06801 2.4 55.6 1.0
C50 B:P06801 2.4 53.6 1.0
O54 B:P06801 2.6 68.1 1.0
S42 B:P06801 3.0 55.5 1.0
CD1 B:LEU505 3.3 59.5 1.0
CG2 B:ILE527 3.3 56.2 1.0
CG2 B:THR529 3.5 59.0 1.0
C33 B:P06801 3.5 58.7 1.0
C46 B:P06801 3.6 60.6 1.0
C47 B:P06801 3.6 58.7 1.0
O55 B:P06801 4.1 62.5 1.0
N40 B:P06801 4.1 58.6 1.0
C44 B:P06801 4.1 61.8 1.0
CB B:ILE527 4.1 61.3 1.0
C31 B:P06801 4.3 59.6 1.0
CD1 B:ILE527 4.3 61.5 1.0
CG B:LEU505 4.5 58.2 1.0
C37 B:P06801 4.5 57.8 1.0
CD2 B:LEU505 4.7 51.2 1.0
CD B:LYS483 4.7 69.2 1.0
F53 B:P06801 4.8 61.7 1.0
CG1 B:ILE527 4.9 64.5 1.0
CB B:THR529 5.0 55.8 1.0
CB B:LEU505 5.0 62.5 1.0

Fluorine binding site 6 out of 6 in 6v2u

Go back to Fluorine Binding Sites List in 6v2u
Fluorine binding site 6 out of 6 in the Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib


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 Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:61.7
occ:1.00
F53 B:P06801 0.0 61.7 1.0
C46 B:P06801 1.4 60.6 1.0
C44 B:P06801 2.4 61.8 1.0
C43 B:P06801 2.4 55.6 1.0
S42 B:P06801 3.0 55.5 1.0
O55 B:P06801 3.1 62.5 1.0
N40 B:P06801 3.3 58.6 1.0
CA B:GLY593 3.3 58.5 1.0
CE1 B:PHE595 3.4 64.8 1.0
CZ B:PHE595 3.5 51.1 1.0
CD1 B:PHE595 3.6 65.5 1.0
C47 B:P06801 3.6 58.7 1.0
C49 B:P06801 3.6 53.4 1.0
CE2 B:PHE595 3.8 48.7 1.0
CG B:PHE595 3.9 59.6 1.0
C B:GLY593 3.9 61.2 1.0
N B:ASP594 3.9 67.6 1.0
CD2 B:PHE595 3.9 54.7 1.0
O B:ILE592 4.0 53.1 1.0
C50 B:P06801 4.1 53.6 1.0
CB B:LEU514 4.3 54.8 1.0
N B:GLY593 4.4 60.0 1.0
O54 B:P06801 4.4 68.1 1.0
N B:PHE595 4.5 77.6 1.0
C31 B:P06801 4.5 59.6 1.0
C B:ILE592 4.6 54.0 1.0
CD2 B:LEU514 4.6 66.0 1.0
CB B:PHE595 4.8 59.9 1.0
F52 B:P06801 4.8 60.1 1.0
O B:GLY593 4.8 57.0 1.0
O B:LEU514 4.9 64.3 1.0
CD2 B:LEU505 4.9 51.2 1.0

Reference:

K.Li, G.Gonzalez Del-Pino, E.Park, M.J.Eck. Crystal Structure of the Insect Cell-Expressed Wt-Braf Kinase in Complex with Dabrafenib To Be Published.
Page generated: Fri Aug 2 02:43:03 2024

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