Fluorine in PDB 8fh5: Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-001

All present enzymatic activity of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-001:
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-001, PDB code: 8fh5 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)	36.67 / 1.62
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.144, 47.026, 47.34, 75.87, 67.43, 76.78
R / Rfree (%)	14.3 / 16.7

The binding sites of Fluorine atom in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-001 (pdb code 8fh5). 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-001, PDB code: 8fh5:
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-001


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-001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:17.6 occ:1.00 F3 A:XXQ402 0.0 17.6 1.0 C19 A:XXQ402 1.3 16.1 1.0 F1 A:XXQ402 2.0 13.8 1.0 F2 A:XXQ402 2.1 16.9 1.0 C15 A:XXQ402 2.3 11.6 1.0 H16 A:XXQ402 2.4 12.5 1.0 HD2 A:PRO310 2.5 9.2 1.0 C16 A:XXQ402 2.7 13.3 1.0 HD1 A:TYR309 2.9 11.5 1.0 HE1 A:TYR309 3.0 12.4 1.0 HD3 A:PRO310 3.2 9.2 1.0 CD A:PRO310 3.2 9.0 1.0 CD1 A:TYR309 3.3 11.1 1.0 CE1 A:TYR309 3.4 12.5 1.0 HE3 A:TRP111 3.5 8.6 1.0 HZ3 A:TRP111 3.6 9.1 1.0 C14 A:XXQ402 3.6 11.3 1.0 HG2 A:PRO310 3.7 8.9 1.0 HG3 A:PRO310 3.8 8.9 1.0 CG A:PRO310 3.8 9.2 1.0 CE3 A:TRP111 3.8 8.3 1.0 HA A:TYR309 3.9 10.5 1.0 CZ3 A:TRP111 3.9 9.4 1.0 HB2 A:CYS303 3.9 17.1 1.0 H14 A:XXQ402 3.9 11.2 1.0 HE2 A:PHE311 4.0 10.4 1.0 HB3 A:CYS303 4.0 17.0 1.0 C12 A:XXQ402 4.1 11.5 1.0 HG22 A:THR113 4.2 10.3 1.0 HG21 A:THR113 4.2 10.3 1.0 CE2 A:PHE311 4.3 10.2 1.0 CG A:TYR309 4.3 11.5 1.0 HD2 A:PHE311 4.4 10.6 1.0 CB A:CYS303 4.4 16.7 1.0 H A:LEU300 4.4 17.7 1.0 CZ A:TYR309 4.5 13.4 1.0 HG A:CYS303 4.5 20.6 0.0 CD2 A:PHE311 4.5 11.0 1.0 N A:PRO310 4.6 9.4 1.0 CG2 A:THR113 4.7 10.3 1.0 HA A:ALA299 4.7 16.3 1.0 CA A:TYR309 4.7 9.9 1.0 C13 A:XXQ402 4.7 10.6 1.0 HG1 A:THR113 4.8 9.5 0.0 HH A:TYR309 4.8 14.9 0.0 CD2 A:TRP111 4.8 8.4 1.0 HB3 A:TRP111 4.8 7.7 1.0 CH2 A:TRP111 4.9 9.3 1.0 C11 A:XXQ402 4.9 11.6 1.0 CB A:TYR309 5.0 11.8 1.0 HD2 A:PRO112 5.0 7.6 1.0 OG1 A:THR113 5.0 9.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-001


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-001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:13.8 occ:1.00 F1 A:XXQ402 0.0 13.8 1.0 C19 A:XXQ402 1.4 16.1 1.0 F3 A:XXQ402 2.0 17.6 1.0 F2 A:XXQ402 2.2 16.9 1.0 C15 A:XXQ402 2.4 11.6 1.0 HE3 A:TRP111 2.6 8.6 1.0 HG22 A:THR113 2.6 10.3 1.0 H14 A:XXQ402 2.7 11.2 1.0 HD3 A:PRO310 2.8 9.2 1.0 HG1 A:THR113 2.9 9.5 0.0 C14 A:XXQ402 2.9 11.3 1.0 HB3 A:TRP111 3.0 7.7 1.0 HG21 A:THR113 3.2 10.3 1.0 CE3 A:TRP111 3.2 8.3 1.0 HD2 A:PRO310 3.2 9.2 1.0 OG1 A:THR113 3.2 9.5 1.0 CG2 A:THR113 3.3 10.3 1.0 HD2 A:PRO112 3.3 7.6 1.0 CD A:PRO310 3.4 9.0 1.0 C16 A:XXQ402 3.4 13.3 1.0 HG3 A:PRO310 3.4 8.9 1.0 H16 A:XXQ402 3.7 12.5 1.0 HA A:TYR309 3.8 10.5 1.0 HG2 A:PRO112 3.9 7.9 1.0 CG A:PRO310 3.9 9.2 1.0 CD2 A:TRP111 3.9 8.4 1.0 CB A:THR113 3.9 10.2 1.0 CB A:TRP111 3.9 7.7 1.0 CZ3 A:TRP111 3.9 9.4 1.0 HZ3 A:TRP111 3.9 9.1 1.0 H A:THR113 4.0 9.1 1.0 HD1 A:TYR309 4.1 11.5 1.0 HG23 A:THR113 4.1 10.3 1.0 C13 A:XXQ402 4.2 10.6 1.0 CD A:PRO112 4.2 7.6 1.0 HG2 A:PRO310 4.2 8.9 1.0 CG A:TRP111 4.3 7.7 1.0 HB2 A:TRP111 4.3 7.7 1.0 HB3 A:CYS303 4.5 17.0 1.0 CG A:PRO112 4.5 8.0 1.0 C12 A:XXQ402 4.6 11.5 1.0 HB A:THR113 4.6 9.9 1.0 N A:THR113 4.6 9.0 1.0 CD1 A:TYR309 4.7 11.1 1.0 N A:PRO112 4.7 7.2 1.0 N A:PRO310 4.8 9.4 1.0 HG A:CYS303 4.8 20.6 0.0 H13 A:XXQ402 4.8 11.0 1.0 CA A:TYR309 4.8 9.9 1.0 C11 A:XXQ402 4.9 11.6 1.0 HA A:TRP111 4.9 7.5 1.0 HD3 A:PRO112 4.9 7.6 1.0 CA A:TRP111 4.9 7.8 1.0 CA A:THR113 4.9 9.1 1.0 HG3 A:PRO112 5.0 7.9 1.0 HE1 A:TYR309 5.0 12.4 1.0 HB2 A:CYS303 5.0 17.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-001


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-001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:16.9 occ:1.00 F2 A:XXQ402 0.0 16.9 1.0 C19 A:XXQ402 1.3 16.1 1.0 F3 A:XXQ402 2.1 17.6 1.0 F1 A:XXQ402 2.2 13.8 1.0 C15 A:XXQ402 2.3 11.6 1.0 HB3 A:CYS303 2.3 17.0 1.0 HG21 A:THR113 2.5 10.3 1.0 HD1 A:TYR309 2.8 11.5 1.0 H14 A:XXQ402 3.0 11.2 1.0 HB2 A:CYS303 3.1 17.1 1.0 C14 A:XXQ402 3.1 11.3 1.0 CB A:CYS303 3.1 16.7 1.0 HG22 A:THR113 3.2 10.3 1.0 CG2 A:THR113 3.3 10.3 1.0 HG A:CYS303 3.3 20.6 0.0 C16 A:XXQ402 3.4 13.3 1.0 H16 A:XXQ402 3.5 12.5 1.0 OG1 A:THR113 3.5 9.5 1.0 CD1 A:TYR309 3.6 11.1 1.0 HA A:TYR309 3.6 10.5 1.0 HG1 A:THR113 3.7 9.5 0.0 HD2 A:PRO310 3.7 9.2 1.0 HD3 A:PRO310 3.8 9.2 1.0 SG A:CYS303 3.9 20.7 1.0 CB A:THR113 3.9 10.2 1.0 HE1 A:TYR309 4.0 12.4 1.0 O A:CYS303 4.0 14.3 1.0 HG23 A:THR113 4.1 10.3 1.0 HE1 A:PHE115 4.1 8.6 1.0 HB A:THR113 4.1 9.9 1.0 HB3 A:HIS306 4.2 12.4 1.0 CE1 A:TYR309 4.2 12.5 1.0 CD A:PRO310 4.3 9.0 1.0 CA A:CYS303 4.3 15.3 1.0 HZ A:PHE115 4.3 8.4 1.0 C13 A:XXQ402 4.4 10.6 1.0 HB2 A:TYR309 4.4 11.2 1.0 C A:CYS303 4.5 16.0 1.0 HE3 A:TRP111 4.5 8.6 1.0 CA A:TYR309 4.5 9.9 1.0 CG A:TYR309 4.6 11.5 1.0 C12 A:XXQ402 4.6 11.5 1.0 HA A:CYS303 4.7 15.8 1.0 CB A:TYR309 4.7 11.8 1.0 HB3 A:TRP111 4.8 7.7 1.0 HB2 A:HIS306 4.8 12.4 1.0 CE1 A:PHE115 4.9 8.7 1.0 CB A:HIS306 4.9 12.6 1.0 CE3 A:TRP111 4.9 8.3 1.0 C11 A:XXQ402 5.0 11.6 1.0 CZ A:PHE115 5.0 8.5 1.0

R.Arenas, D.K.Wilson. Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and at-001 To Be Published.