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Fluorine in PDB 4mne: Crystal Structure of the Braf:MEK1 Complex

Enzymatic activity of Crystal Structure of the Braf:MEK1 Complex

All present enzymatic activity of Crystal Structure of the Braf:MEK1 Complex:
2.7.11.1; 2.7.12.2;

Protein crystallography data

The structure of Crystal Structure of the Braf:MEK1 Complex, PDB code: 4mne was solved by J.Sudhamsu, J.R.Haling, T.Morales, B.Brandhuber, S.G.Hymowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.59 / 2.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 97.498, 135.657, 256.059, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 24

Other elements in 4mne:

The structure of Crystal Structure of the Braf:MEK1 Complex also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Iodine (I) 5 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Braf:MEK1 Complex (pdb code 4mne). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Crystal Structure of the Braf:MEK1 Complex, PDB code: 4mne:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 4mne

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Fluorine binding site 1 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


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 Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:39.6
occ:1.00
F18 A:573903 0.0 39.6 1.0
C15 A:573903 1.4 39.6 1.0
C16 A:573903 2.3 36.8 1.0
C14 A:573903 2.4 35.2 1.0
O17 A:573903 2.9 35.3 1.0
CG1 A:ILE216 3.2 34.3 1.0
N13 A:573903 3.6 37.7 1.0
C11 A:573903 3.6 35.1 1.0
CA A:GLY210 3.7 33.1 1.0
CA A:ILE216 3.9 31.4 1.0
N A:ILE216 3.9 31.5 1.0
C12 A:573903 4.1 37.2 1.0
CB A:ILE216 4.1 30.3 1.0
O A:SER212 4.2 39.1 1.0
C9 A:573903 4.2 40.0 1.0
CD1 A:ILE216 4.3 24.2 1.0
SD A:MET219 4.3 40.3 1.0
O A:PHE209 4.4 29.9 1.0
C A:LEU215 4.4 34.6 1.0
CG A:LEU215 4.5 33.7 1.0
N A:GLY210 4.5 31.4 1.0
C A:GLY210 4.5 33.8 1.0
C10 A:573903 4.6 35.5 1.0
CB A:LEU215 4.7 35.9 1.0
C A:PHE209 4.7 33.5 1.0
CG2 A:ILE216 4.7 24.9 1.0
N A:VAL211 4.7 42.0 1.0
O A:LEU215 4.8 34.1 1.0
CD2 A:LEU215 4.8 30.9 1.0
CE A:MET219 4.8 30.3 1.0

Fluorine binding site 2 out of 10 in 4mne

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Fluorine binding site 2 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


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 Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:40.3
occ:1.00
F26 A:573903 0.0 40.3 1.0
C25 A:573903 1.3 41.5 1.0
C20 A:573903 2.4 43.9 1.0
C24 A:573903 2.4 44.5 1.0
N19 A:573903 2.7 38.4 1.0
CE A:MET143 3.4 32.2 1.0
CG2 A:ILE141 3.4 38.3 1.0
CD A:LYS97 3.5 33.4 1.0
CB A:ILE141 3.6 38.4 1.0
C21 A:573903 3.6 41.8 1.0
C23 A:573903 3.6 51.9 1.0
CD1 A:ILE141 3.6 33.0 1.0
OD1 A:ASP208 3.7 37.1 1.0
O8 A:573903 4.0 40.2 1.0
SD A:MET143 4.0 44.6 1.0
CB A:LYS97 4.1 34.2 1.0
C22 A:573903 4.1 43.5 1.0
C10 A:573903 4.1 35.5 1.0
CG1 A:ILE141 4.2 37.4 1.0
CG A:LYS97 4.2 32.9 1.0
SG A:CYS207 4.6 28.9 0.5
NZ A:LYS97 4.7 29.4 1.0
CE A:LYS97 4.7 29.3 1.0
CG A:ASP208 4.8 32.1 1.0
O A:ILE141 4.9 44.6 1.0
CA A:ILE141 4.9 43.7 1.0
C7 A:573903 4.9 38.6 1.0
C9 A:573903 5.0 40.0 1.0

Fluorine binding site 3 out of 10 in 4mne

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Fluorine binding site 3 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


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 Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F903

b:44.1
occ:1.00
F18 D:573903 0.0 44.1 1.0
C15 D:573903 1.3 39.1 1.0
C14 D:573903 2.4 36.0 1.0
C16 D:573903 2.4 40.1 1.0
O17 D:573903 3.0 40.3 1.0
CG1 D:ILE216 3.1 40.9 1.0
N D:ILE216 3.4 40.1 1.0
CA D:ILE216 3.5 35.3 1.0
N13 D:573903 3.6 37.3 1.0
C11 D:573903 3.6 38.4 1.0
CB D:ILE216 3.9 35.0 1.0
C D:LEU215 3.9 35.0 1.0
SD D:MET219 4.0 45.0 1.0
O D:HOH1005 4.0 30.4 1.0
CG D:LEU215 4.0 31.8 1.0
O D:SER212 4.1 31.9 1.0
C12 D:573903 4.1 35.1 1.0
CA D:GLY210 4.1 35.0 1.0
CB D:LEU215 4.3 24.9 1.0
CD1 D:ILE216 4.3 31.1 1.0
C9 D:573903 4.3 41.5 1.0
O D:LEU215 4.4 33.8 1.0
CD2 D:LEU215 4.4 30.1 1.0
C10 D:573903 4.7 39.1 1.0
CG2 D:ILE216 4.7 35.1 1.0
CA D:LEU215 4.7 27.3 1.0
C D:ILE216 4.9 39.3 1.0
N D:GLY210 5.0 38.3 1.0
C D:GLY210 5.0 38.7 1.0

Fluorine binding site 4 out of 10 in 4mne

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Fluorine binding site 4 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


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 Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F903

b:42.0
occ:1.00
F26 D:573903 0.0 42.0 1.0
C25 D:573903 1.4 38.4 1.0
C24 D:573903 2.4 35.6 1.0
C20 D:573903 2.4 42.0 1.0
N19 D:573903 2.7 37.7 1.0
OD1 D:ASP208 3.4 38.3 1.0
CD1 D:ILE141 3.6 30.5 1.0
CG2 D:ILE141 3.6 27.1 1.0
C23 D:573903 3.6 42.0 1.0
C21 D:573903 3.6 37.2 1.0
O8 D:573903 3.7 42.4 1.0
CE D:MET143 3.8 36.9 1.0
CD D:LYS97 3.9 36.6 1.0
CB D:ILE141 4.0 30.0 1.0
C10 D:573903 4.1 39.1 1.0
C22 D:573903 4.1 33.8 1.0
SD D:MET143 4.2 39.1 1.0
CG1 D:ILE141 4.4 27.9 1.0
CG D:ASP208 4.5 37.3 1.0
CE D:LYS97 4.5 44.6 1.0
NZ D:LYS97 4.7 39.9 1.0
CB D:LYS97 4.7 39.7 1.0
CG D:LYS97 4.7 31.7 1.0
SG D:CYS207 4.7 54.3 1.0
C7 D:573903 4.7 40.6 1.0
CA D:ASP208 4.8 35.7 1.0
N D:ASP208 4.9 36.2 1.0
C9 D:573903 4.9 41.5 1.0

Fluorine binding site 5 out of 10 in 4mne

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Fluorine binding site 5 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


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 Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F903

b:48.4
occ:1.00
F18 E:573903 0.0 48.4 1.0
C15 E:573903 1.4 47.6 1.0
C14 E:573903 2.4 46.3 1.0
C16 E:573903 2.4 43.2 1.0
CG1 E:ILE216 2.9 48.5 1.0
O17 E:573903 3.0 45.2 1.0
CA E:ILE216 3.5 47.5 1.0
N E:ILE216 3.5 46.0 1.0
N13 E:573903 3.6 46.9 1.0
C11 E:573903 3.7 42.3 1.0
CB E:ILE216 3.7 48.0 1.0
CA E:GLY210 3.8 51.2 1.0
C E:LEU215 4.0 46.9 1.0
CD1 E:ILE216 4.1 49.8 1.0
C12 E:573903 4.1 45.2 1.0
O E:SER212 4.2 41.9 1.0
O E:LEU215 4.3 48.8 1.0
C9 E:573903 4.3 47.5 1.0
CG E:LEU215 4.4 37.8 1.0
SD E:MET219 4.4 49.5 1.0
CG2 E:ILE216 4.5 42.7 1.0
CB E:LEU215 4.5 38.7 1.0
O E:PHE209 4.6 43.5 1.0
N E:GLY210 4.6 46.8 1.0
C E:GLY210 4.6 49.5 1.0
C10 E:573903 4.7 44.6 1.0
C E:PHE209 4.8 47.3 1.0
CE E:MET219 4.8 54.3 1.0
CA E:LEU215 4.9 44.6 1.0
N E:VAL211 4.9 42.2 1.0
C E:ILE216 4.9 51.7 1.0

Fluorine binding site 6 out of 10 in 4mne

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Fluorine binding site 6 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


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 Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F903

b:49.3
occ:1.00
F26 E:573903 0.0 49.3 1.0
C25 E:573903 1.3 47.6 1.0
C24 E:573903 2.3 47.1 1.0
C20 E:573903 2.4 47.7 1.0
N19 E:573903 2.8 44.4 1.0
CG2 E:ILE141 3.5 46.3 1.0
CD E:LYS97 3.5 57.3 1.0
C23 E:573903 3.6 54.3 1.0
CD1 E:ILE141 3.6 44.7 1.0
C21 E:573903 3.7 47.6 1.0
OD1 E:ASP208 3.7 46.8 1.0
O8 E:573903 3.8 47.2 1.0
CB E:ILE141 3.8 47.5 1.0
SD E:MET143 4.1 51.0 1.0
C22 E:573903 4.1 48.6 1.0
C10 E:573903 4.1 44.6 1.0
CE E:LYS97 4.2 56.5 1.0
CG1 E:ILE141 4.3 50.2 1.0
CB E:LYS97 4.5 58.3 1.0
SG E:CYS207 4.6 36.8 0.5
NZ E:LYS97 4.6 54.5 1.0
CE E:MET143 4.6 49.7 1.0
CG E:LYS97 4.6 55.2 1.0
CG E:ASP208 4.7 45.8 1.0
C7 E:573903 4.8 51.6 1.0
CA E:ASP208 4.9 38.4 1.0
C9 E:573903 4.9 47.5 1.0
N E:ASP208 5.0 40.1 1.0

Fluorine binding site 7 out of 10 in 4mne

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Fluorine binding site 7 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F903

b:48.9
occ:1.00
F18 H:573903 0.0 48.9 1.0
C15 H:573903 1.3 43.3 1.0
C14 H:573903 2.4 40.2 1.0
C16 H:573903 2.4 36.9 1.0
O17 H:573903 3.0 38.5 1.0
CG1 H:ILE216 3.0 51.6 1.0
N13 H:573903 3.6 46.4 1.0
N H:ILE216 3.6 51.3 1.0
C11 H:573903 3.6 36.4 1.0
CA H:ILE216 3.8 50.4 1.0
O H:SER212 3.9 57.2 1.0
CA H:GLY210 4.0 32.7 1.0
CB H:ILE216 4.0 45.6 1.0
CD1 H:ILE216 4.0 49.5 1.0
C12 H:573903 4.1 44.4 1.0
C H:LEU215 4.1 41.3 1.0
CG H:LEU215 4.1 33.8 1.0
SD H:MET219 4.2 42.6 1.0
CB H:LEU215 4.2 34.6 1.0
C9 H:573903 4.3 40.1 1.0
CD2 H:LEU215 4.4 30.8 1.0
O H:LEU215 4.6 42.7 1.0
C10 H:573903 4.6 40.2 1.0
CG2 H:ILE216 4.7 49.9 1.0
C H:GLY210 4.7 36.9 1.0
CA H:LEU215 4.8 40.0 1.0
N H:GLY210 4.8 31.6 1.0
O H:PHE209 4.8 31.9 1.0

Fluorine binding site 8 out of 10 in 4mne

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Fluorine binding site 8 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F903

b:39.1
occ:1.00
F26 H:573903 0.0 39.1 1.0
C25 H:573903 1.3 39.1 1.0
C20 H:573903 2.3 42.1 1.0
C24 H:573903 2.4 37.5 1.0
N19 H:573903 2.6 44.1 1.0
CE H:MET143 3.0 33.2 1.0
OD1 H:ASP208 3.3 41.0 1.0
CD1 H:ILE141 3.5 37.5 1.0
C21 H:573903 3.6 40.9 1.0
C23 H:573903 3.6 43.4 1.0
O8 H:573903 3.6 44.2 1.0
CG2 H:ILE141 3.7 32.0 1.0
CD H:LYS97 3.7 35.9 1.0
CB H:ILE141 4.0 32.2 1.0
C10 H:573903 4.0 40.2 1.0
SD H:MET143 4.1 41.4 1.0
C22 H:573903 4.1 40.9 1.0
CE H:LYS97 4.3 37.5 1.0
CG1 H:ILE141 4.3 31.4 1.0
NZ H:LYS97 4.4 34.7 1.0
CG H:ASP208 4.4 42.6 1.0
C7 H:573903 4.6 42.2 1.0
SG H:CYS207 4.7 50.5 1.0
CA H:ASP208 4.7 41.9 1.0
CG H:LYS97 4.7 33.1 1.0
C9 H:573903 4.8 40.1 1.0
N H:ASP208 4.8 39.9 1.0
CB H:LYS97 4.8 34.6 1.0

Fluorine binding site 9 out of 10 in 4mne

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Fluorine binding site 9 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F904

b:48.5
occ:1.00
F18 H:573904 0.0 48.5 1.0
C15 H:573904 1.3 44.3 1.0
C14 H:573904 2.3 41.7 1.0
C16 H:573904 2.4 50.9 1.0
O17 H:573904 3.0 62.5 1.0
N13 H:573904 3.5 51.1 1.0
C11 H:573904 3.6 49.1 1.0
C12 H:573904 4.0 49.5 1.0
C9 H:573904 4.3 55.8 1.0
C10 H:573904 4.7 54.2 1.0

Fluorine binding site 10 out of 10 in 4mne

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Fluorine binding site 10 out of 10 in the Crystal Structure of the Braf:MEK1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the Braf:MEK1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F904

b:51.5
occ:1.00
F26 H:573904 0.0 51.5 1.0
C25 H:573904 1.4 56.0 1.0
C24 H:573904 2.4 59.8 1.0
C20 H:573904 2.4 54.4 1.0
N19 H:573904 2.8 55.5 1.0
CG H:TYR130 3.0 42.1 1.0
CD2 H:TYR130 3.0 40.2 1.0
CD1 H:TYR130 3.1 38.5 1.0
CE2 H:TYR130 3.2 40.9 1.0
CE1 H:TYR130 3.2 36.9 1.0
CZ H:TYR130 3.2 40.1 1.0
C21 H:573904 3.6 44.8 1.0
C23 H:573904 3.7 62.4 1.0
CB H:TYR130 3.9 35.5 1.0
OH H:TYR130 4.1 45.2 1.0
C22 H:573904 4.1 55.9 1.0
C10 H:573904 4.2 54.2 1.0
CD1 H:LEU92 4.2 57.0 1.0
CE H:MET94 4.3 41.8 1.0
O8 H:573904 4.4 54.2 1.0
CB H:LEU92 4.4 59.3 1.0
CD2 H:LEU92 4.6 54.2 1.0
SD H:MET94 4.6 41.7 1.0
CG H:LEU92 4.6 61.1 1.0
O H:VAL93 4.7 49.7 1.0
CB H:MET94 4.8 38.3 1.0

Reference:

J.R.Haling, J.Sudhamsu, I.Yen, S.Sideris, W.Sandoval, W.Phung, B.J.Bravo, A.M.Giannetti, A.Peck, A.Masselot, T.Morales, D.Smith, B.J.Brandhuber, S.G.Hymowitz, S.Malek. Structure of the Braf-Mek Complex Reveals A Kinase Activity Independent Role For Braf in Mapk Signaling. Cancer Cell V. 26 402 2014.
ISSN: ISSN 1535-6108
PubMed: 25155755
DOI: 10.1016/J.CCR.2014.07.007
Page generated: Thu Aug 1 03:59:28 2024

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