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Fluorine in PDB 5m7g: Tubulin-MTD147 Complex

Protein crystallography data

The structure of Tubulin-MTD147 Complex, PDB code: 5m7g was solved by T.Bohnacker, A.E.Prota, M.O.Steinmetz, M.P.Wymann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.72 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 104.083, 156.864, 179.684, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 21.7

Other elements in 5m7g:

The structure of Tubulin-MTD147 Complex also contains other interesting chemical elements:

Magnesium (Mg) 5 atoms
Calcium (Ca) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tubulin-MTD147 Complex (pdb code 5m7g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Tubulin-MTD147 Complex, PDB code: 5m7g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5m7g

Go back to Fluorine Binding Sites List in 5m7g
Fluorine binding site 1 out of 6 in the Tubulin-MTD147 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tubulin-MTD147 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:68.9
occ:1.00
 FAZ B:FB7501 0.0 68.9 1.0
CAY B:FB7501 1.3 68.0 1.0
FBB B:FB7501 2.0 61.3 1.0
FBA B:FB7501 2.0 70.7 1.0
CAX B:FB7501 2.2 59.2 1.0
CAW B:FB7501 2.6 51.4 1.0
CG1 B:ILE318 3.4 53.4 1.0
CB B:ALA354 3.5 47.6 1.0
CAH B:FB7501 3.5 49.4 1.0
CB B:CYS241 3.8 61.2 1.0
SG B:CYS241 3.9 72.6 1.0
CAV B:FB7501 4.0 57.4 1.0
CD1 B:ILE318 4.0 54.5 0.6
CAE B:FB7501 4.2 41.0 1.0
CD2 B:LEU248 4.3 90.5 1.0
CAD B:FB7501 4.5 38.9 1.0
CAT B:FB7501 4.6 52.7 1.0
CB B:ILE318 4.7 48.9 1.0
NAU B:FB7501 4.8 53.4 1.0
CB B:ALA316 4.8 45.4 1.0
NBC B:FB7501 4.8 60.2 1.0
CG2 B:ILE318 4.8 51.3 1.0
CA B:ALA354 4.9 53.1 1.0

Fluorine binding site 2 out of 6 in 5m7g

Go back to Fluorine Binding Sites List in 5m7g
Fluorine binding site 2 out of 6 in the Tubulin-MTD147 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tubulin-MTD147 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:70.7
occ:1.00
 FBA B:FB7501 0.0 70.7 1.0
CAY B:FB7501 1.2 68.0 1.0
FBB B:FB7501 1.9 61.3 1.0
FAZ B:FB7501 2.0 68.9 1.0
CAX B:FB7501 2.1 59.2 1.0
CAH B:FB7501 2.9 49.4 1.0
CAD B:FB7501 2.9 38.9 1.0
CD2 B:LEU248 2.9 90.5 1.0
CAW B:FB7501 3.1 51.4 1.0
CAE B:FB7501 3.2 41.0 1.0
SG B:CYS241 3.9 72.6 1.0
CD1 B:LEU248 3.9 76.4 1.0
CB B:CYS241 3.9 61.2 1.0
CG B:LEU248 4.0 86.0 1.0
CAC B:FB7501 4.0 43.4 1.0
CD2 B:LEU255 4.1 51.0 1.0
CAT B:FB7501 4.1 52.7 1.0
CAS B:FB7501 4.2 47.7 1.0
CAV B:FB7501 4.3 57.4 1.0
CB B:ALA354 4.4 47.6 1.0
CAF B:FB7501 4.4 35.1 1.0
NAI B:FB7501 4.5 48.8 1.0
NAU B:FB7501 4.7 53.4 1.0
CB B:ALA250 4.9 67.0 1.0
CG B:LYS352 5.0 49.4 1.0

Fluorine binding site 3 out of 6 in 5m7g

Go back to Fluorine Binding Sites List in 5m7g
Fluorine binding site 3 out of 6 in the Tubulin-MTD147 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tubulin-MTD147 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:61.3
occ:1.00
 FBB B:FB7501 0.0 61.3 1.0
CAY B:FB7501 1.2 68.0 1.0
FBA B:FB7501 1.9 70.7 1.0
FAZ B:FB7501 2.0 68.9 1.0
CAX B:FB7501 2.2 59.2 1.0
CAH B:FB7501 2.8 49.4 1.0
CAE B:FB7501 2.9 41.0 1.0
CAD B:FB7501 3.2 38.9 1.0
CAW B:FB7501 3.3 51.4 1.0
CG B:LYS352 3.6 49.4 1.0
CAF B:FB7501 3.6 35.1 1.0
CB B:ALA354 3.7 47.6 1.0
CB B:ALA316 4.0 45.4 1.0
CAT B:FB7501 4.1 52.7 1.0
CAC B:FB7501 4.1 43.4 1.0
CB B:LYS352 4.3 44.1 1.0
CAA B:FB7501 4.4 38.3 1.0
CAV B:FB7501 4.5 57.4 1.0
CD2 B:LEU248 4.6 90.5 1.0
CG1 B:ILE318 4.6 53.4 1.0
NAB B:FB7501 4.6 40.4 1.0
CD1 B:LEU248 4.7 76.4 1.0
CD B:LYS352 4.8 49.0 1.0
NAU B:FB7501 4.8 53.4 1.0
CE B:LYS352 4.8 54.3 1.0
CA B:ALA316 4.9 46.6 1.0
CA B:ALA354 4.9 53.1 1.0
N B:ALA354 4.9 53.0 1.0
NAI B:FB7501 5.0 48.8 1.0

Fluorine binding site 4 out of 6 in 5m7g

Go back to Fluorine Binding Sites List in 5m7g
Fluorine binding site 4 out of 6 in the Tubulin-MTD147 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tubulin-MTD147 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F500

b:62.3
occ:0.58
 FAZ D:FB7500 0.0 62.3 0.6
CAY D:FB7500 1.3 61.4 0.6
FBB D:FB7500 2.0 61.9 0.6
FBA D:FB7500 2.0 65.5 0.6
CAX D:FB7500 2.2 52.2 0.6
CAW D:FB7500 2.6 45.2 0.6
CB D:ALA354 3.2 40.6 1.0
CG1 D:ILE318 3.3 67.5 1.0
CAH D:FB7500 3.6 40.4 0.6
CB D:CYS241 3.7 74.0 1.0
SG D:CYS241 3.7 87.0 1.0
CAV D:FB7500 4.0 44.2 0.6
CD1 D:ILE318 4.1 64.2 0.5
CAE D:FB7500 4.3 38.9 0.6
CAD D:FB7500 4.5 47.1 0.6
CA D:ALA354 4.6 51.9 1.0
CB D:ILE318 4.6 58.9 1.0
CAT D:FB7500 4.6 40.6 0.6
N D:ALA354 4.7 50.9 1.0
NBC D:FB7500 4.8 38.4 0.6
CG2 D:ILE318 4.8 49.2 1.0
NAU D:FB7500 4.8 48.8 0.6
O D:ALA317 4.8 60.7 1.0
CB D:ALA316 4.9 49.5 1.0

Fluorine binding site 5 out of 6 in 5m7g

Go back to Fluorine Binding Sites List in 5m7g
Fluorine binding site 5 out of 6 in the Tubulin-MTD147 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Tubulin-MTD147 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F500

b:65.5
occ:0.58
 FBA D:FB7500 0.0 65.5 0.6
CAY D:FB7500 1.2 61.4 0.6
FBB D:FB7500 1.9 61.9 0.6
FAZ D:FB7500 2.0 62.3 0.6
CAX D:FB7500 2.1 52.2 0.6
CAD D:FB7500 2.9 47.1 0.6
CAH D:FB7500 2.9 40.4 0.6
CAE D:FB7500 3.1 38.9 0.6
CAW D:FB7500 3.2 45.2 0.6
CAS D:FB7500 3.7 65.5 0.6
CAC D:FB7500 3.9 58.0 0.6
SG D:CYS241 3.9 87.0 1.0
CB D:ALA354 3.9 40.6 1.0
CB D:CYS241 3.9 74.0 1.0
CAT D:FB7500 4.1 40.6 0.6
CD2 D:LEU255 4.2 92.4 1.0
CAF D:FB7500 4.3 43.9 0.6
NAI D:FB7500 4.3 65.1 0.6
CAV D:FB7500 4.4 44.2 0.6
NAU D:FB7500 4.8 48.8 0.6
N D:ALA250 4.8 71.6 1.0
NAB D:FB7500 4.8 48.7 0.6
CG D:LYS352 4.8 72.8 1.0
CAR D:FB7500 5.0 66.9 0.6

Fluorine binding site 6 out of 6 in 5m7g

Go back to Fluorine Binding Sites List in 5m7g
Fluorine binding site 6 out of 6 in the Tubulin-MTD147 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Tubulin-MTD147 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F500

b:61.9
occ:0.58
 FBB D:FB7500 0.0 61.9 0.6
CAY D:FB7500 1.2 61.4 0.6
FBA D:FB7500 1.9 65.5 0.6
FAZ D:FB7500 2.0 62.3 0.6
CAX D:FB7500 2.2 52.2 0.6
CAH D:FB7500 2.8 40.4 0.6
CAE D:FB7500 3.0 38.9 0.6
CAW D:FB7500 3.3 45.2 0.6
CAD D:FB7500 3.4 47.1 0.6
CAF D:FB7500 3.7 43.9 0.6
CB D:ALA354 3.7 40.6 1.0
CG D:LYS352 3.8 72.8 1.0
CB D:ALA316 3.9 49.5 1.0
CAT D:FB7500 4.1 40.6 0.6
CAC D:FB7500 4.3 58.0 0.6
N D:ALA354 4.3 50.9 1.0
CAV D:FB7500 4.5 44.2 0.6
CAA D:FB7500 4.5 51.4 0.6
CG1 D:ILE318 4.5 67.5 1.0
CB D:LYS352 4.5 61.5 1.0
O D:ALA317 4.5 60.7 1.0
CA D:ALA316 4.6 48.0 1.0
CA D:ALA354 4.6 51.9 1.0
O D:LYS352 4.6 64.3 1.0
NAB D:FB7500 4.7 48.7 0.6
NAU D:FB7500 4.8 48.8 0.6
N D:ALA317 4.8 47.4 1.0
C D:THR353 4.9 51.1 1.0
C D:LYS352 4.9 62.9 1.0
CD1 D:ILE318 4.9 64.2 0.5
CAS D:FB7500 5.0 65.5 0.6
C D:ALA316 5.0 49.0 1.0

Reference:

T.Bohnacker, A.E.Prota, F.Beaufils, J.E.Burke, A.Melone, A.J.Inglis, D.Rageot, A.M.Sele, V.Cmiljanovic, N.Cmiljanovic, K.Bargsten, A.Aher, A.Akhmanova, J.F.Diaz, D.Fabbro, M.Zvelebil, R.L.Williams, M.O.Steinmetz, M.P.Wymann. Deconvolution of Buparlisib'S Mechanism of Action Defines Specific PI3K and Tubulin Inhibitors For Therapeutic Intervention. Nat Commun V. 8 14683 2017.
ISSN: ESSN 2041-1723
PubMed: 28276440
DOI: 10.1038/NCOMMS14683
Page generated: Tue Jul 15 05:11:36 2025

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