Chlorine 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:

Fluorine (F) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6f78

Go back to Chlorine Binding Sites List in 6f78
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl402

b:64.5
occ:1.00
 O A:HIS53 3.0 17.6 1.0
NZ A:LYS105 3.4 31.2 1.0
O A:HOH663 3.5 26.9 1.0
CE1 A:HIS53 3.7 22.4 1.0
OD1 A:ASN56 3.8 23.3 1.0
CA A:ASN56 3.8 17.4 1.0
ND1 A:HIS53 3.9 23.4 1.0
O A:HOH572 4.0 26.9 1.0
CB A:ASN56 4.0 19.8 1.0
NE2 A:HIS53 4.0 23.8 1.0
O A:HOH790 4.1 40.9 1.0
N A:ASN56 4.1 16.3 1.0
C A:HIS53 4.2 17.5 1.0
CG A:ASN56 4.3 22.7 1.0
CG A:HIS53 4.3 20.3 1.0
CD2 A:HIS53 4.4 21.5 1.0
O A:HOH703 4.6 50.6 1.0
CA A:HIS53 4.8 16.8 1.0
O A:HOH729 4.8 39.3 1.0
CE A:LYS105 4.9 27.6 1.0
O A:HOH537 4.9 24.4 1.0

Chlorine binding site 2 out of 2 in 6f78

Go back to Chlorine Binding Sites List in 6f78
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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
B:Cl402

b:71.9
occ:1.00
 N B:THR131 3.1 27.0 1.0
OG1 B:THR131 3.4 33.0 1.0
CA B:PRO130 3.6 26.5 1.0
OE2 B:GLU127 3.6 56.7 1.0
O B:SER129 3.8 29.5 1.0
C B:PRO130 3.8 26.2 1.0
CG B:GLU127 3.8 50.5 1.0
O B:THR131 3.9 29.2 1.0
CA B:THR131 4.1 28.3 1.0
CD B:GLU127 4.2 55.0 1.0
CB B:GLU127 4.2 45.2 1.0
CB B:THR131 4.3 30.9 1.0
C B:THR131 4.4 27.7 1.0
N B:PRO130 4.5 26.0 1.0
C B:SER129 4.5 27.7 1.0
CB B:PRO130 4.6 26.2 1.0
CG2 B:THR131 4.9 30.5 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: Sat Dec 12 12:57:55 2020

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