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Fluorine in PDB 4xv9: B-Raf Kinase Domain in Complex with PLX5568

Enzymatic activity of B-Raf Kinase Domain in Complex with PLX5568

All present enzymatic activity of B-Raf Kinase Domain in Complex with PLX5568:
2.7.11.1;

Protein crystallography data

The structure of B-Raf Kinase Domain in Complex with PLX5568, PDB code: 4xv9 was solved by Y.Zhang, C.Zhang, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 18.63 / 2.00
Space group P 43 2 2
Cell size a, b, c (Å), α, β, γ (°) 119.297, 119.297, 52.507, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 23.8

Other elements in 4xv9:

The structure of B-Raf Kinase Domain in Complex with PLX5568 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the B-Raf Kinase Domain in Complex with PLX5568 (pdb code 4xv9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the B-Raf Kinase Domain in Complex with PLX5568, PDB code: 4xv9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 4xv9

Go back to Fluorine Binding Sites List in 4xv9
Fluorine binding site 1 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:21.7
occ:1.00
F33 A:1OO801 0.0 21.7 1.0
C30 A:1OO801 1.3 21.8 1.0
F31 A:1OO801 2.1 21.8 1.0
F32 A:1OO801 2.2 22.4 1.0
C27 A:1OO801 2.3 21.7 1.0
C26 A:1OO801 2.9 20.5 1.0
O A:ILE592 3.4 16.8 1.0
C28 A:1OO801 3.4 21.9 1.0
CG2 A:ILE592 3.6 17.0 1.0
CD2 A:HIS574 3.6 17.8 1.0
CD1 A:LEU567 3.7 15.8 1.0
C A:ILE592 3.8 17.3 1.0
CG2 A:ILE513 3.8 16.1 1.0
NE2 A:HIS574 4.1 17.6 1.0
CA A:GLY593 4.1 18.8 1.0
CD1 A:ILE513 4.1 15.9 1.0
CB A:ILE592 4.1 16.5 1.0
N A:GLY593 4.2 18.1 1.0
C25 A:1OO801 4.3 20.7 1.0
CD2 A:LEU567 4.4 16.2 1.0
CG A:LEU567 4.6 15.8 1.0
C29 A:1OO801 4.6 22.2 1.0
CA A:ILE592 4.6 16.8 1.0
CG A:HIS574 4.8 18.0 1.0
C A:GLY593 4.8 20.0 1.0
CB A:ILE513 4.8 15.9 1.0
O A:GLY593 4.9 19.8 1.0
CG1 A:ILE513 4.9 16.0 1.0
C24 A:1OO801 5.0 21.6 1.0

Fluorine binding site 2 out of 5 in 4xv9

Go back to Fluorine Binding Sites List in 4xv9
Fluorine binding site 2 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:21.8
occ:1.00
F31 A:1OO801 0.0 21.8 1.0
C30 A:1OO801 1.3 21.8 1.0
F32 A:1OO801 2.1 22.4 1.0
F33 A:1OO801 2.1 21.7 1.0
C27 A:1OO801 2.3 21.7 1.0
C26 A:1OO801 2.9 20.5 1.0
C28 A:1OO801 3.4 21.9 1.0
CD2 A:LEU567 3.5 16.2 1.0
CG2 A:ILE513 3.6 16.1 1.0
CD1 A:LEU567 4.0 15.8 1.0
CG2 A:THR508 4.0 16.7 1.0
C25 A:1OO801 4.2 20.7 1.0
CG A:LEU567 4.3 15.8 1.0
CD2 A:LEU505 4.5 19.1 1.0
C29 A:1OO801 4.6 22.2 1.0
CD1 A:ILE513 4.8 15.9 1.0
CB A:THR508 4.8 16.1 1.0
OG1 A:THR508 4.8 15.6 1.0
C24 A:1OO801 4.9 21.6 1.0
CB A:ILE513 4.9 15.9 1.0
CG2 A:ILE572 4.9 19.4 1.0
O A:ILE592 5.0 16.8 1.0

Fluorine binding site 3 out of 5 in 4xv9

Go back to Fluorine Binding Sites List in 4xv9
Fluorine binding site 3 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:22.4
occ:1.00
F32 A:1OO801 0.0 22.4 1.0
C30 A:1OO801 1.3 21.8 1.0
F31 A:1OO801 2.1 21.8 1.0
F33 A:1OO801 2.2 21.7 1.0
C27 A:1OO801 2.3 21.7 1.0
C28 A:1OO801 2.7 21.9 1.0
CD2 A:HIS574 3.3 17.8 1.0
C26 A:1OO801 3.6 20.5 1.0
O A:HOH1034 3.8 32.5 1.0
CD1 A:LEU567 3.8 15.8 1.0
NE2 A:HIS574 3.9 17.6 1.0
CG A:HIS574 4.0 18.0 1.0
C29 A:1OO801 4.1 22.2 1.0
CD2 A:LEU567 4.5 16.2 1.0
CA A:HIS574 4.5 18.9 1.0
CB A:HIS574 4.5 18.2 1.0
O A:HOH991 4.8 37.2 1.0
C25 A:1OO801 4.8 20.7 1.0
CG2 A:ILE572 4.8 19.4 1.0
CG A:LEU567 4.8 15.8 1.0
CE1 A:HIS574 4.8 18.3 1.0
ND1 A:HIS574 4.9 18.2 1.0
C24 A:1OO801 5.0 21.6 1.0

Fluorine binding site 4 out of 5 in 4xv9

Go back to Fluorine Binding Sites List in 4xv9
Fluorine binding site 4 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:20.7
occ:1.00
F17 A:1OO801 0.0 20.7 1.0
C13 A:1OO801 1.3 20.1 1.0
C11 A:1OO801 2.4 20.7 1.0
C19 A:1OO801 2.5 20.6 1.0
N20 A:1OO801 2.8 21.4 1.0
C10 A:1OO801 2.9 20.9 1.0
O A:ASP594 3.0 24.4 1.0
C A:ASP594 3.1 23.4 1.0
CD2 A:LEU514 3.3 18.0 1.0
CD2 A:PHE595 3.3 21.3 1.0
N A:PHE595 3.3 23.2 1.0
O15 A:1OO801 3.3 21.7 1.0
N A:ASP594 3.3 21.2 1.0
CG A:PHE595 3.4 21.7 1.0
CA A:PHE595 3.5 24.0 1.0
CE2 A:PHE595 3.5 20.4 1.0
C09 A:1OO801 3.6 20.3 1.0
C34 A:1OO801 3.7 20.4 1.0
CD1 A:PHE595 3.7 20.7 1.0
C12 A:1OO801 3.8 20.8 1.0
CA A:ASP594 3.8 22.7 1.0
CZ A:PHE595 3.9 19.7 1.0
CE1 A:PHE595 4.0 19.3 1.0
CB A:PHE595 4.0 23.3 1.0
C08 A:1OO801 4.0 19.6 1.0
O A:HOH915 4.1 29.3 1.0
C18 A:1OO801 4.2 20.9 1.0
C A:GLY593 4.3 20.0 1.0
S21 A:1OO801 4.4 22.4 1.0
CA A:GLY593 4.5 18.8 1.0
CB A:ASP594 4.5 23.4 1.0
CG A:LEU514 4.7 17.3 1.0
C05 A:1OO801 4.8 21.2 1.0
NZ A:LYS483 4.8 23.2 1.0
C A:PHE595 4.8 25.5 1.0
F16 A:1OO801 4.9 22.0 1.0
O22 A:1OO801 5.0 22.1 1.0

Fluorine binding site 5 out of 5 in 4xv9

Go back to Fluorine Binding Sites List in 4xv9
Fluorine binding site 5 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:22.0
occ:1.00
F16 A:1OO801 0.0 22.0 1.0
C12 A:1OO801 1.3 20.8 1.0
C18 A:1OO801 2.4 20.9 1.0
C11 A:1OO801 2.4 20.7 1.0
C10 A:1OO801 2.9 20.9 1.0
C09 A:1OO801 3.4 20.3 1.0
CG1 A:VAL471 3.5 24.2 1.0
N A:LYS483 3.5 24.4 1.0
CB A:ALA481 3.6 20.2 1.0
O15 A:1OO801 3.6 21.7 1.0
CB A:LYS483 3.6 24.6 1.0
C34 A:1OO801 3.7 20.4 1.0
C08 A:1OO801 3.7 19.6 1.0
C13 A:1OO801 3.8 20.1 1.0
C A:VAL482 3.9 24.4 1.0
CG2 A:VAL471 3.9 24.5 1.0
N A:VAL482 3.9 22.7 1.0
C A:ALA481 4.0 21.4 1.0
CA A:LYS483 4.0 25.3 1.0
CB A:VAL471 4.2 25.1 1.0
C19 A:1OO801 4.2 20.6 1.0
CA A:VAL482 4.3 23.6 1.0
OG1 A:THR529 4.3 18.1 1.0
O A:ALA481 4.3 20.4 1.0
CA A:ALA481 4.4 20.9 1.0
C05 A:1OO801 4.4 21.2 1.0
O A:VAL482 4.5 25.5 1.0
O A:ILE527 4.5 22.2 1.0
O A:HOH915 4.6 29.3 1.0
N07 A:1OO801 4.8 19.6 1.0
CA A:VAL471 4.8 26.2 1.0
CD A:LYS483 4.8 25.6 1.0
CG A:LYS483 4.8 25.8 1.0
F17 A:1OO801 4.9 20.7 1.0
CG2 A:THR529 5.0 18.4 1.0

Reference:

C.Zhang, W.Spevak, Y.Zhang, E.A.Burton, Y.Ma, G.Habets, J.Zhang, J.Lin, T.Ewing, B.Matusow, G.Tsang, A.Marimuthu, H.Cho, G.Wu, W.Wang, D.Fong, H.Nguyen, S.Shi, P.Womack, M.Nespi, R.Shellooe, H.Carias, B.Powell, E.Light, L.Sanftner, J.Walters, J.Tsai, B.L.West, G.Visor, H.Rezaei, P.S.Lin, K.Nolop, P.N.Ibrahim, P.Hirth, G.Bollag. Raf Inhibitors That Evade Paradoxical Mapk Pathway Activation. Nature V. 526 583 2015.
ISSN: ESSN 1476-4687
PubMed: 26466569
DOI: 10.1038/NATURE14982
Page generated: Sun Dec 13 12:15:26 2020

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