Fluorine in PDB 1pwl: Crystal Structure of Human Aldose Reductase Complexed with Nadp and Minalrestat

All present enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Nadp and Minalrestat:
1.1.1.21;

The structure of Crystal Structure of Human Aldose Reductase Complexed with Nadp and Minalrestat, PDB code: 1pwl was solved by O.El-Kabbani, C.Darmanin, T.R.Schneider, I.Hazemann, F.Ruiz, M.Oka, A.Joachimiak, C.Schulze-Briese, T.Tomizaki, A.Mitschler, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.019, 47.128, 47.367, 75.71, 67.48, 76.75
R / Rfree (%)	9.9 / 12.5

The structure of Crystal Structure of Human Aldose Reductase Complexed with Nadp and Minalrestat also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and Minalrestat (pdb code 1pwl). 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 Human Aldose Reductase Complexed with Nadp and Minalrestat, PDB code: 1pwl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and Minalrestat


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 Human Aldose Reductase Complexed with Nadp and Minalrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:9.2 occ:1.00 F9 A:BFI320 0.0 9.2 1.0 C5 A:BFI320 1.4 7.6 1.0 C2 A:BFI320 2.3 6.7 1.0 C6 A:BFI320 2.3 7.5 1.0 NE1 A:TRP20 3.3 7.3 1.0 O A:HOH2022 3.3 11.6 1.0 O A:VAL47 3.3 6.5 1.0 CD1 A:TRP20 3.3 6.7 1.0 O A:HOH2159 3.3 14.8 1.0 C3 A:BFI320 3.6 7.5 1.0 C4 A:BFI320 3.6 5.7 1.0 CD1 A:TYR48 3.7 5.3 1.0 O A:HOH2024 3.8 12.3 1.0 C A:VAL47 3.9 5.6 1.0 CG1 A:VAL47 3.9 6.7 1.0 CA A:TYR48 4.0 5.8 1.0 C7 A:BFI320 4.1 6.6 1.0 N A:TYR48 4.2 5.7 1.0 O A:HOH2016 4.2 9.5 1.0 CG2 A:VAL47 4.3 7.5 1.0 CE1 A:TYR48 4.3 5.0 1.0 CE2 A:TRP20 4.3 7.5 1.0 CG A:TRP20 4.4 5.5 1.0 CB A:VAL47 4.5 6.1 1.0 CG A:TYR48 4.6 5.0 1.0 O A:HOH2136 4.7 14.1 1.0 CA A:VAL47 4.8 6.1 1.0 CB A:TYR48 4.8 5.9 1.0 C8 A:BFI320 4.8 5.6 1.0 CD2 A:TRP20 5.0 6.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and Minalrestat


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 Human Aldose Reductase Complexed with Nadp and Minalrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:8.3 occ:1.00 F33 A:BFI320 0.0 8.3 1.0 C29 A:BFI320 1.4 7.0 1.0 C25 A:BFI320 2.3 6.6 1.0 C30 A:BFI320 2.4 7.5 1.0 C23 A:BFI320 2.7 7.8 1.0 C A:ALA299 3.0 11.3 1.0 CA A:ALA299 3.0 9.4 1.0 N A:ALA299 3.1 8.6 1.0 N A:LEU300 3.2 10.0 1.0 CH2 A:TRP111 3.4 7.3 1.0 O A:ALA299 3.5 12.4 1.0 CB A:LEU300 3.5 13.0 1.0 C A:CYS298 3.5 8.0 1.0 C28 A:BFI320 3.6 7.2 1.0 C27 A:BFI320 3.6 6.9 1.0 O A:CYS298 3.8 9.6 1.0 CZ2 A:TRP111 3.8 7.0 1.0 CA A:LEU300 4.0 11.6 1.0 C31 A:BFI320 4.1 6.8 1.0 CZ3 A:TRP111 4.1 6.8 1.0 N17 A:BFI320 4.2 6.5 1.0 O13 A:BFI320 4.3 7.0 1.0 CA A:CYS298 4.4 8.1 1.0 CB A:ALA299 4.5 12.1 1.0 OH A:TYR309 4.5 12.3 1.0 CB A:CYS298 4.6 9.3 1.0 C22 A:BFI320 4.7 6.1 1.0 CE2 A:TRP111 4.7 6.0 1.0 CG A:LEU300 4.8 13.5 1.0 CE2 A:PHE311 4.8 9.6 1.0 CE1 A:TYR309 5.0 10.3 1.0 CE3 A:TRP111 5.0 6.4 1.0 CD2 A:LEU300 5.0 13.2 1.0

O.El-Kabbani, C.Darmanin, T.R.Schneider, I.Hazemann, F.Ruiz, M.Oka, A.Joachimiak, C.Schulze-Briese, T.Tomizaki, A.Mitschler, A.Podjarny. Ultrahigh Resolution Drug Design. II. Atomic Resolution Structures of Human Aldose Reductase Holoenzyme Complexed with Fidarestat and Minalrestat: Implications For the Binding of Cyclic Imide Inhibitors Proteins V. 55 805 2004.
ISSN: ISSN 0887-3585
PubMed: 15146479
DOI: 10.1002/PROT.20001