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Fluorine in PDB 6gou: Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I

Enzymatic activity of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I

All present enzymatic activity of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I:
2.5.1.26;

Protein crystallography data

The structure of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I, PDB code: 6gou was solved by A.Mattevi, V.Piano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.00 / 2.90
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 147.958, 120.644, 148.160, 90.00, 95.27, 90.00
R / Rfree (%) 21.9 / 25.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I (pdb code 6gou). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I, PDB code: 6gou:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6gou

Go back to Fluorine Binding Sites List in 6gou
Fluorine binding site 1 out of 6 in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F702

b:47.6
occ:1.00
FAT D:F6T702 0.0 47.6 1.0
CAS D:F6T702 1.3 44.6 1.0
CAU D:F6T702 2.3 44.5 1.0
CAR D:F6T702 2.4 43.0 1.0
CAB D:F6T702 2.8 43.4 1.0
N D:ARG515 2.9 30.6 1.0
CA D:ARG515 2.9 35.0 1.0
CAC D:F6T702 3.0 40.7 1.0
CAA D:F6T702 3.0 44.7 1.0
CB D:ARG515 3.1 36.0 1.0
CAV D:F6T702 3.6 42.7 1.0
CAX D:F6T702 3.6 42.1 1.0
C D:MET514 3.6 29.7 1.0
CAW D:F6T702 4.0 44.5 1.0
O D:MET514 4.1 26.3 1.0
O D:ILE511 4.2 30.9 1.0
CG D:ARG515 4.3 35.4 1.0
NE D:ARG515 4.4 34.9 1.0
C D:ARG515 4.4 40.4 1.0
CAD D:F6T702 4.5 36.8 1.0
CA D:MET514 4.5 29.8 1.0
CB D:MET514 4.5 29.7 1.0
O D:ALA512 4.5 36.1 1.0
FAY D:F6T702 4.6 42.9 1.0
N D:MET514 4.8 28.2 1.0
CD D:ARG515 4.9 36.0 1.0
O D:GLY525 4.9 35.2 1.0
O D:ARG515 5.0 40.7 1.0

Fluorine binding site 2 out of 6 in 6gou

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Fluorine binding site 2 out of 6 in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F702

b:42.9
occ:1.00
FAY D:F6T702 0.0 42.9 1.0
CAX D:F6T702 1.2 42.1 1.0
CAW D:F6T702 2.2 44.5 1.0
CAR D:F6T702 2.3 43.0 1.0
CAB D:F6T702 2.8 43.4 1.0
C D:GLU526 3.0 30.5 1.0
O D:GLU526 3.2 25.7 1.0
N D:SER527 3.3 29.2 1.0
N D:GLU526 3.3 35.2 1.0
CA D:GLU526 3.3 35.2 1.0
CAV D:F6T702 3.5 42.7 1.0
CAS D:F6T702 3.5 44.6 1.0
CD1 D:TYR580 3.6 39.9 1.0
C D:GLY525 3.8 36.6 1.0
O D:PHE581 3.8 30.9 1.0
CAA D:F6T702 3.8 44.7 1.0
CAU D:F6T702 4.0 44.5 1.0
CAC D:F6T702 4.0 40.7 1.0
CA D:SER527 4.0 28.0 1.0
CB D:TYR580 4.1 34.2 1.0
N D:PHE581 4.1 31.3 1.0
CG D:TYR580 4.2 38.4 1.0
CA D:TYR580 4.2 32.8 1.0
O D:GLY525 4.2 35.2 1.0
OAQ D:F6T702 4.3 34.4 1.0
CB D:SER527 4.4 27.9 1.0
CE1 D:TYR580 4.4 44.1 1.0
CA D:GLY525 4.5 38.1 1.0
C D:PHE581 4.6 30.9 1.0
FAT D:F6T702 4.6 47.6 1.0
C D:TYR580 4.7 31.0 1.0
CAD D:F6T702 4.7 36.8 1.0
CB D:GLU526 4.9 37.5 1.0
CA D:PHE581 5.0 32.0 1.0

Fluorine binding site 3 out of 6 in 6gou

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Fluorine binding site 3 out of 6 in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:49.2
occ:1.00
FAT A:F6T702 0.0 49.2 1.0
CAS A:F6T702 1.3 48.5 1.0
CAU A:F6T702 2.3 49.0 1.0
CAR A:F6T702 2.4 45.5 1.0
N A:ARG515 2.8 38.8 1.0
CAB A:F6T702 2.9 46.5 1.0
CA A:ARG515 3.0 39.1 1.0
CAC A:F6T702 3.0 46.1 1.0
CAA A:F6T702 3.2 48.2 1.0
CB A:ARG515 3.2 39.7 1.0
C A:MET514 3.4 34.9 1.0
CAV A:F6T702 3.6 47.8 1.0
CAX A:F6T702 3.7 45.1 1.0
O A:ILE511 3.9 27.8 1.0
O A:MET514 4.0 34.7 1.0
CAW A:F6T702 4.1 49.2 1.0
CB A:MET514 4.2 34.8 1.0
CA A:MET514 4.2 33.0 1.0
O A:ALA512 4.4 24.8 1.0
C A:ARG515 4.5 36.7 1.0
CAD A:F6T702 4.5 44.2 1.0
N A:MET514 4.5 29.2 1.0
CG A:ARG515 4.5 39.5 1.0
NE A:ARG515 4.7 35.2 1.0
C A:ALA512 4.9 24.8 1.0
FAY A:F6T702 4.9 40.2 1.0
C A:ILE511 5.0 28.2 1.0

Fluorine binding site 4 out of 6 in 6gou

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Fluorine binding site 4 out of 6 in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:40.2
occ:1.00
FAY A:F6T702 0.0 40.2 1.0
CAX A:F6T702 1.4 45.1 1.0
CAW A:F6T702 2.4 49.2 1.0
CAR A:F6T702 2.5 45.5 1.0
CAB A:F6T702 2.8 46.5 1.0
C A:GLU526 2.9 30.0 1.0
O A:GLU526 3.1 28.9 1.0
N A:SER527 3.2 29.2 1.0
N A:GLU526 3.3 36.5 1.0
CA A:GLU526 3.3 33.1 1.0
CD1 A:TYR580 3.6 44.7 1.0
CAA A:F6T702 3.7 48.2 1.0
CAS A:F6T702 3.7 48.5 1.0
CAV A:F6T702 3.7 47.8 1.0
C A:GLY525 3.8 39.7 1.0
O A:PHE581 3.8 43.0 1.0
CA A:SER527 3.9 28.6 1.0
N A:PHE581 4.0 39.4 1.0
CB A:TYR580 4.0 40.2 1.0
CAC A:F6T702 4.1 46.1 1.0
CA A:TYR580 4.1 37.8 1.0
O A:GLY525 4.2 38.6 1.0
CG A:TYR580 4.2 42.0 1.0
CAU A:F6T702 4.2 49.0 1.0
CB A:SER527 4.3 29.7 1.0
OAQ A:F6T702 4.4 45.6 1.0
CE1 A:TYR580 4.5 47.4 1.0
CA A:GLY525 4.5 41.6 1.0
C A:PHE581 4.6 41.4 1.0
C A:TYR580 4.6 38.8 1.0
CAD A:F6T702 4.7 44.2 1.0
CB A:GLU526 4.8 32.3 1.0
FAT A:F6T702 4.9 49.2 1.0
CA A:PHE581 4.9 40.7 1.0

Fluorine binding site 5 out of 6 in 6gou

Go back to Fluorine Binding Sites List in 6gou
Fluorine binding site 5 out of 6 in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F702

b:83.0
occ:1.00
FAT B:F6T702 0.0 83.0 1.0
CAS B:F6T702 1.2 83.2 1.0
CAU B:F6T702 2.2 82.6 1.0
CAR B:F6T702 2.3 80.0 1.0
CAC B:F6T702 2.8 73.8 1.0
CAB B:F6T702 2.9 78.2 1.0
CA B:ARG515 2.9 59.6 1.0
CB B:ARG515 3.0 58.9 1.0
N B:ARG515 3.2 57.0 1.0
CAV B:F6T702 3.5 79.8 1.0
CAA B:F6T702 3.5 78.7 1.0
CAX B:F6T702 3.5 80.0 1.0
C B:MET514 4.0 52.6 1.0
CAW B:F6T702 4.0 81.6 1.0
NE B:ARG515 4.0 61.1 1.0
CG B:ARG515 4.1 60.1 1.0
O B:GLY525 4.3 72.6 1.0
CAD B:F6T702 4.4 66.6 1.0
O B:MET514 4.4 52.9 1.0
C B:ARG515 4.4 64.9 1.0
CD B:ARG515 4.6 60.0 1.0
FAY B:F6T702 4.7 83.3 1.0
O B:ILE511 4.7 45.4 1.0
CZ B:ARG515 4.8 61.7 1.0
NH2 B:ARG515 4.8 60.1 1.0
O B:ALA512 4.9 46.8 1.0
O B:ARG515 4.9 75.8 1.0
CA B:MET514 4.9 49.8 1.0
CB B:MET514 4.9 48.2 1.0

Fluorine binding site 6 out of 6 in 6gou

Go back to Fluorine Binding Sites List in 6gou
Fluorine binding site 6 out of 6 in the Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F702

b:83.3
occ:1.00
FAY B:F6T702 0.0 83.3 1.0
CAX B:F6T702 1.3 80.0 1.0
CAW B:F6T702 2.3 81.6 1.0
CAR B:F6T702 2.4 80.0 1.0
CAB B:F6T702 2.9 78.2 1.0
CD1 B:TYR580 3.1 58.5 1.0
C B:GLU526 3.4 48.9 1.0
O B:GLU526 3.5 43.6 1.0
CAA B:F6T702 3.5 78.7 1.0
CB B:TYR580 3.5 53.6 1.0
CAV B:F6T702 3.6 79.8 1.0
N B:SER527 3.6 49.7 1.0
CAS B:F6T702 3.6 83.2 1.0
CG B:TYR580 3.6 58.2 1.0
CA B:TYR580 3.8 49.9 1.0
N B:GLU526 3.8 56.8 1.0
N B:PHE581 3.9 47.9 1.0
CA B:GLU526 3.9 54.2 1.0
O B:PHE581 4.0 60.9 1.0
CE1 B:TYR580 4.1 64.8 1.0
CAU B:F6T702 4.1 82.6 1.0
CA B:SER527 4.2 45.9 1.0
CAC B:F6T702 4.3 73.8 1.0
C B:GLY525 4.3 62.6 1.0
C B:TYR580 4.3 49.3 1.0
CB B:SER527 4.5 45.2 1.0
C B:PHE581 4.5 54.9 1.0
FAT B:F6T702 4.7 83.0 1.0
O B:GLY525 4.8 72.6 1.0
CA B:PHE581 4.9 49.9 1.0
CD2 B:TYR580 4.9 63.9 1.0
CA B:GLY525 4.9 67.0 1.0
OAQ B:F6T702 5.0 60.8 1.0

Reference:

G.Stazi, C.Battistelli, V.Piano, R.Mazzone, B.Marrocco, S.Marchese, S.M.Louie, C.Zwergel, L.Antonini, A.Patsilinakos, R.Ragno, M.Viviano, G.Sbardella, A.Ciogli, G.Fabrizi, R.Cirilli, R.Strippoli, A.Marchetti, M.Tripodi, D.K.Nomura, A.Mattevi, A.Mai, S.Valente. Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Structure-Activity Relationship and Effects on Ether Lipids and Epithelial-Mesenchymal Transition in Cancer Cells. Eur J Med Chem V. 163 722 2018.
ISSN: ISSN 1768-3254
PubMed: 30576903
DOI: 10.1016/J.EJMECH.2018.11.050
Page generated: Thu Aug 1 20:34:18 2024

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