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Fluorine in PDB 6f78: Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid

Enzymatic activity of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid

All present enzymatic activity of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid:
1.1.1.112; 1.1.1.188; 1.1.1.239; 1.1.1.357; 1.1.1.64;

Protein crystallography data

The structure of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid, PDB code: 6f78 was solved by P.Goyal, W.Y.Wahlgren, R.Friemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.37 / 1.30
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 47.203, 49.151, 83.386, 73.97, 86.68, 69.80
R / Rfree (%) 14.3 / 16.9

Other elements in 6f78:

The structure of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid (pdb code 6f78). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid, PDB code: 6f78:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 1 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:63.6
occ:1.00
 F19 A:CVN401 0.0 63.6 1.0
C18 A:CVN401 1.4 70.8 1.0
F20 A:CVN401 2.2 56.8 1.0
F21 A:CVN401 2.2 82.7 1.0
C14 A:CVN401 2.4 87.5 1.0
C16 A:CVN401 3.1 80.1 1.0
C12 A:CVN401 3.3 50.9 1.0
CE A:MET120 3.4 26.4 1.0
OG A:SER118 3.4 20.5 1.0
ND2 A:ASN167 3.6 14.8 1.0
CG A:ASN167 3.6 16.2 1.0
CB A:SER118 3.7 19.5 1.0
CB A:ASN167 3.7 16.3 1.0
OD1 A:ASN167 4.2 17.2 1.0
C15 A:CVN401 4.4 83.2 1.0
C11 A:CVN401 4.5 29.0 1.0
CA A:SER118 4.6 17.1 1.0
CD A:PRO119 4.8 17.6 1.0
C13 A:CVN401 4.9 39.7 1.0
O A:HOH565 5.0 22.3 1.0

Fluorine binding site 2 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 2 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:56.8
occ:1.00
 F20 A:CVN401 0.0 56.8 1.0
C18 A:CVN401 1.4 70.8 1.0
F21 A:CVN401 2.2 82.7 1.0
F19 A:CVN401 2.2 63.6 1.0
C14 A:CVN401 2.4 87.5 1.0
C12 A:CVN401 2.8 50.9 1.0
OD1 A:ASN167 3.2 17.2 1.0
CG A:ASN167 3.3 16.2 1.0
OH A:TYR216 3.5 16.3 1.0
ND2 A:ASN167 3.5 14.8 1.0
C16 A:CVN401 3.6 80.1 1.0
CB A:ASN167 4.0 16.3 1.0
C11 A:CVN401 4.1 29.0 1.0
O A:HOH539 4.1 25.2 1.0
CD2 A:PHE306 4.2 35.2 1.0
CE2 A:PHE306 4.4 35.4 1.0
O7N A:NAP403 4.6 14.4 1.0
CZ A:TYR216 4.7 14.0 1.0
C15 A:CVN401 4.7 83.2 1.0
OH A:TYR319 4.9 25.7 1.0
C13 A:CVN401 5.0 39.7 1.0
CE A:MET120 5.0 26.4 1.0

Fluorine binding site 3 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 3 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:82.7
occ:1.00
 F21 A:CVN401 0.0 82.7 1.0
C18 A:CVN401 1.4 70.8 1.0
F20 A:CVN401 2.2 56.8 1.0
F19 A:CVN401 2.2 63.6 1.0
C14 A:CVN401 2.4 87.5 1.0
C16 A:CVN401 2.8 80.1 1.0
CE A:MET120 3.3 26.4 1.0
CE2 A:PHE306 3.5 35.4 1.0
C12 A:CVN401 3.6 50.9 1.0
CD2 A:PHE306 3.8 35.2 1.0
CB A:SER308 4.0 38.9 1.0
C15 A:CVN401 4.1 83.2 1.0
CZ A:PHE306 4.6 36.1 1.0
OG A:SER308 4.7 39.7 1.0
C11 A:CVN401 4.7 29.0 1.0
F24 A:CVN401 4.8 89.6 1.0
C13 A:CVN401 4.9 39.7 1.0
SD A:MET120 4.9 25.0 1.0

Fluorine binding site 4 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 4 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:91.1
occ:1.00
 F23 A:CVN401 0.0 91.1 1.0
C22 A:CVN401 1.4 97.7 1.0
F24 A:CVN401 2.2 89.6 1.0
F25 A:CVN401 2.2 58.8 1.0
C15 A:CVN401 2.4 83.2 1.0
CH2 A:TRP86 3.1 20.1 1.0
C16 A:CVN401 3.1 80.1 1.0
C13 A:CVN401 3.3 39.7 1.0
CZ2 A:TRP86 3.4 20.6 1.0
CZ A:PHE311 3.9 39.0 1.0
O A:HOH565 4.0 22.3 1.0
O A:HOH827 4.3 47.2 1.0
CZ3 A:TRP86 4.4 19.1 1.0
C14 A:CVN401 4.4 87.5 1.0
CE1 A:PHE311 4.4 37.7 1.0
CE2 A:PHE311 4.4 38.7 1.0
C11 A:CVN401 4.5 29.0 1.0
CE2 A:TRP86 4.8 19.0 1.0
CD1 A:LEU122 4.9 23.5 1.0
C12 A:CVN401 4.9 50.9 1.0

Fluorine binding site 5 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 5 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:89.6
occ:1.00
 F24 A:CVN401 0.0 89.6 1.0
C22 A:CVN401 1.4 97.7 1.0
F25 A:CVN401 2.2 58.8 1.0
F23 A:CVN401 2.2 91.1 1.0
C15 A:CVN401 2.3 83.2 1.0
C16 A:CVN401 2.8 80.1 1.0
CE1 A:PHE311 3.0 37.7 1.0
CZ A:PHE311 3.2 39.0 1.0
C13 A:CVN401 3.5 39.7 1.0
CZ A:PHE306 3.6 36.1 1.0
CD1 A:PHE311 3.7 37.5 1.0
CE2 A:PHE306 4.0 35.4 1.0
CE2 A:PHE311 4.1 38.7 1.0
C14 A:CVN401 4.1 87.5 1.0
CG A:PHE311 4.6 36.7 1.0
C11 A:CVN401 4.7 29.0 1.0
CD2 A:PHE311 4.7 37.9 1.0
CE1 A:PHE306 4.7 35.6 1.0
F21 A:CVN401 4.8 82.7 1.0
C12 A:CVN401 4.9 50.9 1.0

Fluorine binding site 6 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 6 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:58.8
occ:1.00
 F25 A:CVN401 0.0 58.8 1.0
C22 A:CVN401 1.4 97.7 1.0
F24 A:CVN401 2.2 89.6 1.0
F23 A:CVN401 2.2 91.1 1.0
C15 A:CVN401 2.4 83.2 1.0
C13 A:CVN401 2.7 39.7 1.0
O A:HOH827 3.2 47.2 1.0
C16 A:CVN401 3.6 80.1 1.0
C11 A:CVN401 4.1 29.0 1.0
CZ A:PHE306 4.1 36.1 1.0
CH2 A:TRP86 4.3 20.1 1.0
CZ2 A:TRP86 4.6 20.6 1.0
C14 A:CVN401 4.7 87.5 1.0
CE1 A:PHE306 4.8 35.6 1.0
C05 A:CVN401 4.8 34.1 1.0
CZ A:PHE311 4.8 39.0 1.0
CE1 A:PHE311 4.9 37.7 1.0
C12 A:CVN401 4.9 50.9 1.0
N10 A:CVN401 5.0 26.0 1.0

Fluorine binding site 7 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 7 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:35.5
occ:1.00
 F19 B:CVN401 0.0 35.5 1.0
C18 B:CVN401 1.4 57.2 1.0
F21 B:CVN401 2.2 38.5 1.0
F20 B:CVN401 2.2 30.6 1.0
C14 B:CVN401 2.4 33.0 1.0
C16 B:CVN401 3.1 35.9 1.0
C12 B:CVN401 3.3 23.7 1.0
OG B:SER118 3.4 17.2 1.0
CE B:MET120 3.4 22.3 1.0
CG B:ASN167 3.5 14.4 1.0
CB B:ASN167 3.6 13.9 1.0
ND2 B:ASN167 3.6 13.6 1.0
CB B:SER118 3.7 16.4 1.0
OD1 B:ASN167 4.1 15.5 1.0
C15 B:CVN401 4.3 28.6 1.0
C11 B:CVN401 4.5 21.7 1.0
CA B:SER118 4.5 14.2 1.0
CD B:PRO119 4.7 15.4 1.0
CG B:PRO318 4.8 21.7 1.0
C13 B:CVN401 4.9 26.9 1.0
O B:HIS117 5.0 13.4 1.0

Fluorine binding site 8 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 8 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:30.6
occ:1.00
 F20 B:CVN401 0.0 30.6 1.0
C18 B:CVN401 1.4 57.2 1.0
F21 B:CVN401 2.2 38.5 1.0
F19 B:CVN401 2.2 35.5 1.0
C14 B:CVN401 2.4 33.0 1.0
C12 B:CVN401 2.8 23.7 1.0
OD1 B:ASN167 2.9 15.5 1.0
CG B:ASN167 3.0 14.4 1.0
OH B:TYR216 3.3 14.5 1.0
ND2 B:ASN167 3.4 13.6 1.0
C16 B:CVN401 3.6 35.9 1.0
CB B:ASN167 3.8 13.9 1.0
O B:HOH520 4.0 22.9 1.0
C11 B:CVN401 4.2 21.7 1.0
O7N B:NAP403 4.5 14.2 1.0
OH B:TYR319 4.6 20.1 1.0
CD2 B:PHE306 4.6 29.5 1.0
CZ B:TYR216 4.6 13.1 1.0
O B:HOH544 4.7 17.4 1.0
C15 B:CVN401 4.8 28.6 1.0
CE2 B:PHE306 4.9 30.5 1.0
C13 B:CVN401 5.0 26.9 1.0

Fluorine binding site 9 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 9 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:38.5
occ:1.00
 F21 B:CVN401 0.0 38.5 1.0
C18 B:CVN401 1.4 57.2 1.0
F20 B:CVN401 2.2 30.6 1.0
F19 B:CVN401 2.2 35.5 1.0
C14 B:CVN401 2.4 33.0 1.0
C16 B:CVN401 2.8 35.9 1.0
CE B:MET120 3.4 22.3 1.0
C12 B:CVN401 3.6 23.7 1.0
CE2 B:PHE306 3.9 30.5 1.0
CD2 B:PHE306 3.9 29.5 1.0
CB B:SER308 4.0 33.2 1.0
C15 B:CVN401 4.1 28.6 1.0
OG B:SER308 4.6 32.8 1.0
C11 B:CVN401 4.7 21.7 1.0
C13 B:CVN401 4.9 26.9 1.0
CG B:ASN167 4.9 14.4 1.0
O B:HOH520 4.9 22.9 1.0
F24 B:CVN401 5.0 89.2 1.0
CE2 B:TYR319 5.0 19.6 1.0
CG B:PRO318 5.0 21.7 1.0

Fluorine binding site 10 out of 12 in 6f78

Go back to Fluorine Binding Sites List in 6f78
Fluorine binding site 10 out of 12 in the Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:50.0
occ:1.00
 F23 B:CVN401 0.0 50.0 1.0
C22 B:CVN401 1.4 53.5 1.0
F24 B:CVN401 2.2 89.2 1.0
F25 B:CVN401 2.2 81.7 1.0
C15 B:CVN401 2.4 28.6 1.0
C13 B:CVN401 2.7 26.9 1.0
C16 B:CVN401 3.7 35.9 1.0
CH2 B:TRP86 3.7 18.7 1.0
CZ2 B:TRP86 4.1 18.9 1.0
C11 B:CVN401 4.1 21.7 1.0
CZ B:PHE306 4.3 30.7 1.0
CE1 B:PHE311 4.7 33.6 1.0
CZ B:PHE311 4.8 34.5 1.0
C14 B:CVN401 4.8 33.0 1.0
CZ3 B:TRP86 4.8 17.6 1.0
CE2 B:PHE306 4.9 30.5 1.0
N10 B:CVN401 4.9 21.6 1.0
C12 B:CVN401 5.0 23.7 1.0

Reference:

A.C.Pippione, I.M.Carnovale, D.Bonanni, M.Sini, P.Goyal, E.Marini, K.Pors, S.Adinolfi, D.Zonari, C.Festuccia, W.Y.Wahlgren, R.Friemann, R.Bagnati, D.Boschi, S.Oliaro-Bosso, M.L.Lolli. Potent and Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Based on the Benzoisoxazole Moiety: Application of A Bioisosteric Scaffold Hopping Approach to Flufenamic Acid. Eur J Med Chem V. 150 930 2018.
ISSN: ISSN 1768-3254
PubMed: 29602039
DOI: 10.1016/J.EJMECH.2018.03.040
Page generated: Thu Aug 1 19:52:13 2024

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