Fluorine in PDB 8fh9: Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007

All present enzymatic activity of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007:
1.1.1.21; 1.1.1.300; 1.1.1.372; 1.1.1.54;

The structure of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007, PDB code: 8fh9 was solved by R.Arenas, D.K.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.69 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.179, 46.888, 47.296, 75.48, 67.37, 76.63
R / Rfree (%)	15 / 18.2

The binding sites of Fluorine atom in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007 (pdb code 8fh9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007, PDB code: 8fh9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007


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 Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:21.5 occ:1.00 F3 A:XYK402 0.0 21.5 1.0 C19 A:XYK402 1.4 18.3 1.0 F1 A:XYK402 2.1 19.3 1.0 F2 A:XYK402 2.2 20.4 1.0 H16 A:XYK402 2.4 15.9 1.0 C15 A:XYK402 2.4 14.9 1.0 HD2 A:PRO310 2.5 12.5 1.0 C16 A:XYK402 2.7 16.7 1.0 HD1 A:TYR309 2.9 15.6 1.0 HE1 A:TYR309 3.0 17.0 1.0 CD A:PRO310 3.2 12.7 1.0 CD1 A:TYR309 3.3 15.5 1.0 HD3 A:PRO310 3.3 12.5 1.0 CE1 A:TYR309 3.3 16.9 1.0 HE3 A:TRP111 3.6 12.8 1.0 HZ3 A:TRP111 3.6 13.2 1.0 C14 A:XYK402 3.7 15.1 1.0 HG3 A:PRO310 3.7 11.7 1.0 HE2 A:PHE311 3.7 15.6 1.0 HG2 A:PRO310 3.8 11.7 1.0 CG A:PRO310 3.8 11.8 1.0 HA A:TYR309 3.9 12.5 1.0 CZ3 A:TRP111 3.9 13.4 1.0 CE3 A:TRP111 3.9 13.2 1.0 H14 A:XYK402 4.0 14.8 1.0 HB2 A:CYS303 4.0 23.4 1.0 HD2 A:PHE311 4.1 15.6 1.0 C12 A:XYK402 4.1 15.2 1.0 CE2 A:PHE311 4.1 15.9 1.0 HG21 A:THR113 4.2 10.8 1.0 H A:LEU300 4.2 24.7 1.0 CD2 A:PHE311 4.2 15.9 1.0 HB3 A:CYS303 4.2 23.3 1.0 CG A:TYR309 4.3 14.2 1.0 HG22 A:THR113 4.3 10.7 1.0 CZ A:TYR309 4.4 19.0 1.0 HG A:CYS303 4.5 27.1 0.0 HA A:ALA299 4.5 21.1 1.0 N A:PRO310 4.5 12.6 1.0 CB A:CYS303 4.6 24.6 1.0 CA A:TYR309 4.7 12.8 1.0 CG2 A:THR113 4.7 10.6 1.0 HG1 A:THR113 4.8 11.2 0.0 C13 A:XYK402 4.8 13.8 1.0 HH A:TYR309 4.9 21.0 0.0 CD2 A:TRP111 4.9 11.4 1.0 C11 A:XYK402 4.9 13.5 1.0 HB3 A:TRP111 5.0 9.5 1.0 CZ A:PHE311 5.0 14.9 1.0 CH2 A:TRP111 5.0 12.7 1.0 CB A:TYR309 5.0 13.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007


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 Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:19.3 occ:1.00 F1 A:XYK402 0.0 19.3 1.0 C19 A:XYK402 1.4 18.3 1.0 F3 A:XYK402 2.1 21.5 1.0 F2 A:XYK402 2.2 20.4 1.0 C15 A:XYK402 2.3 14.9 1.0 HE3 A:TRP111 2.6 12.8 1.0 HD3 A:PRO310 2.8 12.5 1.0 HG22 A:THR113 2.8 10.7 1.0 H14 A:XYK402 2.8 14.8 1.0 HG1 A:THR113 2.8 11.2 0.0 C14 A:XYK402 2.9 15.1 1.0 HB3 A:TRP111 3.1 9.5 1.0 HG21 A:THR113 3.1 10.8 1.0 HD2 A:PRO310 3.1 12.5 1.0 OG1 A:THR113 3.2 11.2 1.0 CE3 A:TRP111 3.2 13.2 1.0 CD A:PRO310 3.3 12.7 1.0 HD2 A:PRO112 3.3 8.8 1.0 CG2 A:THR113 3.3 10.6 1.0 C16 A:XYK402 3.4 16.7 1.0 HG3 A:PRO310 3.4 11.7 1.0 H16 A:XYK402 3.6 15.9 1.0 HG2 A:PRO112 3.8 9.7 1.0 HA A:TYR309 3.8 12.5 1.0 H A:THR113 3.9 10.4 1.0 CG A:PRO310 3.9 11.8 1.0 CB A:THR113 3.9 11.0 1.0 CD2 A:TRP111 3.9 11.4 1.0 CZ3 A:TRP111 4.0 13.4 1.0 CB A:TRP111 4.0 9.4 1.0 HZ3 A:TRP111 4.0 13.2 1.0 HD1 A:TYR309 4.1 15.6 1.0 CD A:PRO112 4.2 8.4 1.0 HG23 A:THR113 4.2 10.7 1.0 C13 A:XYK402 4.2 13.8 1.0 HG2 A:PRO310 4.3 11.7 1.0 CG A:TRP111 4.3 10.3 1.0 HB2 A:TRP111 4.4 9.5 1.0 CG A:PRO112 4.4 10.0 1.0 N A:THR113 4.5 10.2 1.0 C12 A:XYK402 4.6 15.2 1.0 HB A:THR113 4.6 10.7 1.0 CD1 A:TYR309 4.6 15.5 1.0 HG A:CYS303 4.7 27.1 0.0 N A:PRO310 4.7 12.6 1.0 HB3 A:CYS303 4.7 23.3 1.0 N A:PRO112 4.7 8.6 1.0 HG3 A:PRO112 4.8 9.7 1.0 CA A:TYR309 4.8 12.8 1.0 O A:ASP308 4.8 10.6 1.0 H13 A:XYK402 4.8 14.1 1.0 C11 A:XYK402 4.9 13.5 1.0 HD3 A:PRO112 4.9 8.8 1.0 CA A:THR113 4.9 9.8 1.0 HE1 A:TYR309 5.0 17.0 1.0 HA A:TRP111 5.0 9.0 1.0 CA A:TRP111 5.0 8.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:20.4 occ:1.00 F2 A:XYK402 0.0 20.4 1.0 C19 A:XYK402 1.4 18.3 1.0 F3 A:XYK402 2.2 21.5 1.0 F1 A:XYK402 2.2 19.3 1.0 C15 A:XYK402 2.3 14.9 1.0 HB3 A:CYS303 2.5 23.3 1.0 HG21 A:THR113 2.5 10.8 1.0 HD1 A:TYR309 2.7 15.6 1.0 HG A:CYS303 2.9 27.1 0.0 HB2 A:CYS303 3.0 23.4 1.0 H14 A:XYK402 3.0 14.8 1.0 C14 A:XYK402 3.1 15.1 1.0 CB A:CYS303 3.1 24.6 1.0 CG2 A:THR113 3.3 10.6 1.0 C16 A:XYK402 3.3 16.7 1.0 HG22 A:THR113 3.4 10.7 1.0 H16 A:XYK402 3.5 15.9 1.0 CD1 A:TYR309 3.5 15.5 1.0 OG1 A:THR113 3.6 11.2 1.0 SG A:CYS303 3.7 27.2 1.0 HA A:TYR309 3.7 12.5 1.0 HG1 A:THR113 3.7 11.2 0.0 HD2 A:PRO310 3.7 12.5 1.0 HE1 A:TYR309 3.8 17.0 1.0 HD3 A:PRO310 3.9 12.5 1.0 CB A:THR113 4.0 11.0 1.0 HG23 A:THR113 4.1 10.7 1.0 CE1 A:TYR309 4.1 16.9 1.0 O A:CYS303 4.1 15.2 1.0 HE1 A:PHE115 4.2 11.5 1.0 HB A:THR113 4.2 10.7 1.0 CD A:PRO310 4.3 12.7 1.0 C13 A:XYK402 4.3 13.8 1.0 HB3 A:HIS306 4.4 13.1 1.0 HZ A:PHE115 4.5 11.6 1.0 CA A:CYS303 4.5 18.5 1.0 HB2 A:TYR309 4.5 13.3 1.0 C12 A:XYK402 4.6 15.2 1.0 C A:CYS303 4.6 18.0 1.0 CG A:TYR309 4.6 14.2 1.0 CA A:TYR309 4.6 12.8 1.0 HE3 A:TRP111 4.7 12.8 1.0 HB2 A:HIS306 4.8 13.2 1.0 CB A:TYR309 4.8 13.2 1.0 HB3 A:TRP111 4.9 9.5 1.0 HA A:CYS303 4.9 19.8 1.0 C11 A:XYK402 4.9 13.5 1.0 CE1 A:PHE115 4.9 11.2 1.0 HB2 A:LEU300 5.0 24.8 1.0

R.Arenas, D.K.Wilson. Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-007 To Be Published.