Fluorine in PDB 7x3o: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054:
1.1.1.188; 1.1.1.210; 1.1.1.357; 1.1.1.53; 1.1.1.62;

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054, PDB code: 7x3o was solved by J.Jiang, Y.Liu, S.He, Y.Chen, X.Chu, Y.Liu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, P.Fang, H.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.56 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.755, 58.906, 95.992, 90, 89.99, 90
R / Rfree (%)	19.8 / 23.8

The binding sites of Fluorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054 (pdb code 7x3o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054, PDB code: 7x3o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:28.9 occ:1.00 F1 A:8IT402 0.0 28.9 1.0 C10 A:8IT402 1.4 28.4 1.0 C9 A:8IT402 2.3 24.6 1.0 C5 A:8IT402 2.4 25.1 1.0 C1 A:8IT402 2.8 27.3 1.0 C4 A:8IT402 2.9 28.4 1.0 ND2 A:ASN167 3.6 19.1 1.0 C6 A:8IT402 3.6 32.5 1.0 C8 A:8IT402 3.6 33.2 1.0 CB A:SER118 3.7 18.5 1.0 O7N A:NAP401 3.9 15.2 1.0 N1 A:8IT402 4.0 27.0 1.0 C7 A:8IT402 4.1 31.9 1.0 C3 A:8IT402 4.2 35.5 1.0 CD2 A:HIS117 4.2 15.6 1.0 CZ3 A:TRP86 4.2 19.4 1.0 CH2 A:TRP86 4.3 20.0 1.0 OG A:SER118 4.3 17.6 1.0 CG A:ASN167 4.4 18.8 1.0 O A:HIS117 4.4 19.4 1.0 CE1 A:PHE311 4.5 26.1 1.0 NE2 A:HIS117 4.5 12.8 1.0 CE A:MET120 4.6 21.7 1.0 O A:HOH506 4.6 21.5 1.0 OD1 A:ASN167 4.9 16.2 1.0 C11 A:8IT402 4.9 41.8 1.0 CA A:SER118 4.9 10.9 1.0 C2 A:8IT402 4.9 22.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:42.4 occ:1.00 F1 B:8IT402 0.0 42.4 1.0 C10 B:8IT402 1.4 38.7 1.0 C9 B:8IT402 2.3 40.7 1.0 C5 B:8IT402 2.4 21.4 1.0 C1 B:8IT402 2.8 21.0 1.0 C4 B:8IT402 2.9 21.0 1.0 C6 B:8IT402 3.6 30.9 1.0 C8 B:8IT402 3.6 37.7 1.0 ND2 B:ASN167 3.6 14.9 1.0 CB B:SER118 3.7 14.4 1.0 N1 B:8IT402 4.0 22.1 1.0 O7N B:NAP401 4.0 8.3 1.0 C7 B:8IT402 4.1 40.0 1.0 OG B:SER118 4.2 17.8 1.0 C3 B:8IT402 4.2 19.8 1.0 CD2 B:HIS117 4.3 25.4 1.0 CZ3 B:TRP86 4.3 23.9 1.0 CG B:ASN167 4.4 19.2 1.0 O B:HIS117 4.5 11.3 1.0 CH2 B:TRP86 4.5 15.2 1.0 CE1 B:PHE311 4.5 32.8 1.0 CE B:MET120 4.6 21.8 1.0 NE2 B:HIS117 4.6 21.5 1.0 O B:HOH520 4.7 22.4 1.0 CZ B:PHE311 4.7 28.8 1.0 C11 B:8IT402 4.9 45.4 1.0 CA B:SER118 4.9 14.0 1.0 C2 B:8IT402 4.9 24.9 1.0 OD1 B:ASN167 5.0 12.0 1.0

J.Jiang, Y.Liu, S.He, Y.Chen, X.Chu, Y.Liu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, P.Fang, H.Sun. Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07054 To Be Published.