Fluorine in PDB 4ys1: Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2) at 1.07 A.

All present enzymatic activity of Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2) at 1.07 A.:
1.1.1.21;

The structure of Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2) at 1.07 A., PDB code: 4ys1 was solved by C.Rechlin, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.49 / 1.07
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.312, 66.620, 47.309, 90.00, 92.15, 90.00
R / Rfree (%)	13.2 / 14.8

The binding sites of Fluorine atom in the Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2) at 1.07 A. (pdb code 4ys1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2) at 1.07 A., PDB code: 4ys1:

Fluorine binding site 1 out of 1 in the Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2) at 1.07 A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2) at 1.07 A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:8.1 occ:0.77 F27 A:4G7402 0.0 8.1 0.8 C26 A:4G7402 1.3 7.0 0.8 C28 A:4G7402 2.3 6.3 0.8 C24 A:4G7402 2.4 8.1 0.8 O A:VAL47 3.2 4.9 1.0 CD1 A:TYR48 3.2 4.4 1.0 CD1 A:TRP20 3.4 5.2 1.0 NE1 A:TRP20 3.4 5.8 1.0 C30 A:4G7402 3.6 6.6 0.8 C22 A:4G7402 3.6 8.3 0.8 C A:VAL47 3.6 4.2 1.0 CA A:TYR48 3.6 4.8 1.0 O A:HOH645 3.7 12.5 0.5 CG1 A:VAL47 3.7 5.0 1.0 N A:TYR48 3.9 3.8 1.0 CE1 A:TYR48 3.9 4.4 1.0 C21 A:4G7402 4.1 8.1 0.8 CG A:TYR48 4.2 4.3 1.0 CG2 A:VAL47 4.4 5.3 1.0 CB A:TYR48 4.4 5.0 1.0 CG A:TRP20 4.4 4.7 1.0 CB A:VAL47 4.4 4.7 1.0 CE2 A:TRP20 4.5 6.0 1.0 C A:TYR48 4.7 4.5 1.0 CA A:VAL47 4.7 4.4 1.0 O31 A:4G7402 4.8 6.2 0.3 O31 A:4G7402 4.8 5.6 0.5 C32 A:4G7402 4.9 5.8 0.3 O A:TYR48 5.0 5.1 1.0

C.Rechlin, F.Scheer, F.Terwesten, T.Wulsdorf, E.Pol, V.Fridh, P.Toth, W.E.Diederich, A.Heine, G.Klebe. Price For Opening the Transient Specificity Pocket in Human Aldose Reductase Upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis. Acs Chem. Biol. V. 12 1397 2017.
ISSN: ESSN 1554-8937
PubMed: 28287700
DOI: 10.1021/ACSCHEMBIO.7B00062