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Fluorine in PDB 6f2u: 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: 6f2u 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) 39.86 / 1.88
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 41.046, 53.936, 76.714, 102.12, 85.42, 103.69
R / Rfree (%) 19.7 / 24.8

Fluorine 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 6f2u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 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: 6f2u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6f2u

Go back to Fluorine Binding Sites List in 6f2u
Fluorine binding site 1 out of 6 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:F402

b:42.0
occ:1.00
 F26 A:CJ2402 0.0 42.0 1.0
C25 A:CJ2402 1.4 38.6 1.0
F27 A:CJ2402 2.2 40.2 1.0
F28 A:CJ2402 2.2 39.4 1.0
C23 A:CJ2402 2.4 36.7 1.0
C24 A:CJ2402 3.1 34.1 1.0
CG A:ASN167 3.3 34.0 1.0
CB A:ASN167 3.3 31.4 1.0
C21 A:CJ2402 3.3 35.8 1.0
ND2 A:ASN167 3.6 31.4 1.0
OD1 A:ASN167 3.7 32.6 1.0
OG A:SER118 3.9 35.8 1.0
CG A:PRO318 3.9 44.2 1.0
CB A:SER118 4.2 33.5 1.0
C22 A:CJ2402 4.4 38.3 1.0
C19 A:CJ2402 4.5 35.4 1.0
CD A:PRO119 4.6 29.2 1.0
CD A:PRO318 4.6 46.0 1.0
O A:ASN167 4.7 31.2 1.0
CA A:ASN167 4.7 33.7 1.0
CA A:SER118 4.9 31.5 1.0
CE2 A:PHE306 5.0 55.9 1.0
C20 A:CJ2402 5.0 35.2 1.0

Fluorine binding site 2 out of 6 in 6f2u

Go back to Fluorine Binding Sites List in 6f2u
Fluorine binding site 2 out of 6 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:F402

b:40.2
occ:1.00
 F27 A:CJ2402 0.0 40.2 1.0
C25 A:CJ2402 1.4 38.6 1.0
F26 A:CJ2402 2.2 42.0 1.0
F28 A:CJ2402 2.2 39.4 1.0
C23 A:CJ2402 2.4 36.7 1.0
C21 A:CJ2402 2.7 35.8 1.0
OD1 A:ASN167 3.3 32.6 1.0
CD2 A:PHE306 3.5 54.0 1.0
CE2 A:PHE306 3.6 55.9 1.0
CG A:ASN167 3.6 34.0 1.0
OH A:TYR216 3.7 32.0 1.0
C24 A:CJ2402 3.7 34.1 1.0
ND2 A:ASN167 3.9 31.4 1.0
O A:HOH502 4.0 38.6 1.0
C19 A:CJ2402 4.1 35.4 1.0
CB A:ASN167 4.3 31.4 1.0
CG A:PHE306 4.5 55.9 1.0
CZ A:PHE306 4.5 52.8 1.0
C22 A:CJ2402 4.8 38.3 1.0
N18 A:CJ2402 4.9 34.5 1.0
CE2 A:TYR319 4.9 49.6 1.0
C20 A:CJ2402 5.0 35.2 1.0
O A:HOH556 5.0 36.9 1.0
CZ A:TYR216 5.0 33.0 1.0
OH A:TYR319 5.0 44.0 1.0

Fluorine binding site 3 out of 6 in 6f2u

Go back to Fluorine Binding Sites List in 6f2u
Fluorine binding site 3 out of 6 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:F402

b:39.4
occ:1.00
 F28 A:CJ2402 0.0 39.4 1.0
C25 A:CJ2402 1.4 38.6 1.0
F26 A:CJ2402 2.2 42.0 1.0
F27 A:CJ2402 2.2 40.2 1.0
C23 A:CJ2402 2.4 36.7 1.0
C24 A:CJ2402 2.9 34.1 1.0
CE2 A:PHE306 3.0 55.9 1.0
C21 A:CJ2402 3.5 35.8 1.0
CD2 A:PHE306 3.7 54.0 1.0
CZ A:PHE306 4.0 52.8 1.0
C22 A:CJ2402 4.2 38.3 1.0
CB A:SER308 4.4 62.0 1.0
CG A:PRO318 4.6 44.2 1.0
C19 A:CJ2402 4.7 35.4 1.0
SD A:MET120 4.7 47.0 1.0
CD A:PRO318 4.9 46.0 1.0
CG A:PHE306 5.0 55.9 1.0
C20 A:CJ2402 5.0 35.2 1.0

Fluorine binding site 4 out of 6 in 6f2u

Go back to Fluorine Binding Sites List in 6f2u
Fluorine binding site 4 out of 6 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
B:F402

b:39.7
occ:1.00
 F26 B:CJ2402 0.0 39.7 1.0
C25 B:CJ2402 1.4 35.6 1.0
F27 B:CJ2402 2.2 35.8 1.0
F28 B:CJ2402 2.2 39.0 1.0
C23 B:CJ2402 2.3 35.8 1.0
C24 B:CJ2402 3.0 36.0 1.0
CB B:ASN167 3.3 29.1 1.0
CG B:ASN167 3.3 27.1 1.0
C21 B:CJ2402 3.4 37.3 1.0
ND2 B:ASN167 3.6 28.8 1.0
CE B:MET120 3.7 37.5 1.0
OD1 B:ASN167 3.8 30.1 1.0
OG B:SER118 3.8 33.6 1.0
CG B:PRO318 4.1 41.9 1.0
CB B:SER118 4.2 31.1 1.0
C22 B:CJ2402 4.3 35.0 1.0
C19 B:CJ2402 4.5 34.9 1.0
CD B:PRO119 4.7 26.0 1.0
CD B:PRO318 4.7 42.7 1.0
O B:ASN167 4.7 31.1 1.0
CA B:ASN167 4.7 28.5 1.0
C20 B:CJ2402 4.9 33.8 1.0
CA B:SER118 5.0 29.2 1.0

Fluorine binding site 5 out of 6 in 6f2u

Go back to Fluorine Binding Sites List in 6f2u
Fluorine binding site 5 out of 6 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
B:F402

b:35.8
occ:1.00
 F27 B:CJ2402 0.0 35.8 1.0
C25 B:CJ2402 1.4 35.6 1.0
F28 B:CJ2402 2.2 39.0 1.0
F26 B:CJ2402 2.2 39.7 1.0
C23 B:CJ2402 2.4 35.8 1.0
C21 B:CJ2402 2.7 37.3 1.0
OD1 B:ASN167 3.2 30.1 1.0
CG B:ASN167 3.4 27.1 1.0
OH B:TYR216 3.5 28.2 1.0
C24 B:CJ2402 3.7 36.0 1.0
O B:HOH514 3.7 35.1 1.0
ND2 B:ASN167 3.8 28.8 1.0
CD1 B:PHE306 4.1 51.3 1.0
C19 B:CJ2402 4.1 34.9 1.0
CB B:ASN167 4.1 29.1 1.0
CE1 B:PHE306 4.3 51.2 1.0
O B:HOH557 4.7 37.7 1.0
OH B:TYR319 4.7 36.8 1.0
C22 B:CJ2402 4.8 35.0 1.0
CZ B:TYR216 4.8 30.3 1.0
CE2 B:TYR319 4.9 44.9 1.0
N18 B:CJ2402 4.9 30.2 1.0
C20 B:CJ2402 5.0 33.8 1.0
O7N B:NAP401 5.0 29.8 1.0

Fluorine binding site 6 out of 6 in 6f2u

Go back to Fluorine Binding Sites List in 6f2u
Fluorine binding site 6 out of 6 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
B:F402

b:39.0
occ:1.00
 F28 B:CJ2402 0.0 39.0 1.0
C25 B:CJ2402 1.4 35.6 1.0
F27 B:CJ2402 2.2 35.8 1.0
F26 B:CJ2402 2.2 39.7 1.0
C23 B:CJ2402 2.4 35.8 1.0
C24 B:CJ2402 3.0 36.0 1.0
CE B:MET120 3.4 37.5 1.0
C21 B:CJ2402 3.5 37.3 1.0
CE1 B:PHE306 3.6 51.2 1.0
CD1 B:PHE306 3.8 51.3 1.0
CB B:SER308 4.0 59.2 1.0
C22 B:CJ2402 4.3 35.0 1.0
OG B:SER308 4.7 57.9 1.0
C19 B:CJ2402 4.7 34.9 1.0
CZ B:PHE306 4.8 52.8 1.0
CG B:PRO318 4.8 41.9 1.0
C20 B:CJ2402 5.0 33.8 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 19:51:21 2024

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