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Fluorine in PDB 4xv1: B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904

Enzymatic activity of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904

All present enzymatic activity of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904:
2.7.11.1;

Protein crystallography data

The structure of B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904, PDB code: 4xv1 was solved by Y.Zhang, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.96 / 2.47
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.331, 104.817, 110.228, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 27.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904 (pdb code 4xv1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904, PDB code: 4xv1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4xv1

Go back to Fluorine Binding Sites List in 4xv1
Fluorine binding site 1 out of 2 in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904


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 V600E Oncogenic Mutant in Complex with PLX7904 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:74.8
occ:1.00
F46 A:904801 0.0 74.8 1.0
C11 A:904801 1.3 74.8 1.0
C10 A:904801 2.4 76.1 1.0
C4 A:904801 2.4 76.5 1.0
N6 A:904801 2.7 77.4 1.0
C3 A:904801 2.8 77.8 1.0
O35 A:904801 3.0 81.5 1.0
OD1 A:ASP594 3.1 72.3 1.0
O A:HOH901 3.1 60.4 1.0
CD2 A:LEU514 3.6 31.7 1.0
C32 A:904801 3.6 78.2 1.0
C42 A:904801 3.6 80.3 1.0
N A:ASP594 3.7 62.5 1.0
CE2 A:PHE583 3.7 64.9 1.0
C2 A:904801 3.8 76.9 1.0
CZ A:PHE583 3.9 66.2 1.0
CG A:ASP594 4.0 72.3 1.0
CA A:GLY593 4.1 50.9 1.0
C44 A:904801 4.1 76.1 1.0
C A:GLY593 4.2 56.8 1.0
C8 A:904801 4.3 75.3 1.0
CA A:ASP594 4.4 66.1 1.0
S1 A:904801 4.4 89.3 1.0
CB A:ASP594 4.5 69.1 1.0
F47 A:904801 4.7 81.0 1.0
C5 A:904801 4.9 77.7 1.0
CD2 A:PHE583 4.9 64.8 1.0
OD2 A:ASP594 4.9 73.1 1.0
NZ A:LYS483 5.0 60.7 1.0
C48 A:904801 5.0 0.1 1.0

Fluorine binding site 2 out of 2 in 4xv1

Go back to Fluorine Binding Sites List in 4xv1
Fluorine binding site 2 out of 2 in the B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX7904


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 V600E Oncogenic Mutant in Complex with PLX7904 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:81.0
occ:1.00
F47 A:904801 0.0 81.0 1.0
C32 A:904801 1.3 78.2 1.0
C44 A:904801 2.3 76.1 1.0
C4 A:904801 2.4 76.5 1.0
C3 A:904801 2.8 77.8 1.0
C2 A:904801 3.2 76.9 1.0
C8 A:904801 3.3 75.3 1.0
CB A:ALA481 3.4 30.4 1.0
O35 A:904801 3.6 81.5 1.0
C42 A:904801 3.6 80.3 1.0
C11 A:904801 3.6 74.8 1.0
CG1 A:VAL471 3.8 55.0 1.0
C A:ALA481 3.8 39.6 1.0
O A:ALA481 3.8 44.2 1.0
OG1 A:THR529 3.8 37.0 1.0
N A:LYS483 3.9 42.0 1.0
CB A:LYS483 4.0 45.6 1.0
C10 A:904801 4.1 76.1 1.0
N A:VAL482 4.1 41.0 1.0
C A:VAL482 4.2 42.1 1.0
CA A:ALA481 4.3 35.5 1.0
C5 A:904801 4.3 77.7 1.0
CA A:LYS483 4.3 45.1 1.0
N13 A:904801 4.4 80.7 1.0
CG2 A:VAL471 4.4 50.3 1.0
CA A:VAL482 4.5 40.6 1.0
CG2 A:THR529 4.6 26.2 1.0
CB A:VAL471 4.7 52.9 1.0
O A:ILE527 4.7 33.7 1.0
O A:VAL482 4.7 43.9 1.0
F46 A:904801 4.7 74.8 1.0
CB A:THR529 4.9 35.2 1.0
C12 A:904801 4.9 78.5 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 12:15:24 2020

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