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Fluorine in PDB 4qr6: Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 A

Enzymatic activity of Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 A

All present enzymatic activity of Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 A:
1.1.1.21;

Protein crystallography data

The structure of Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 A, PDB code: 4qr6 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) 16.92 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.516, 66.683, 47.350, 90.00, 92.56, 90.00
R / Rfree (%) 14.1 / 15.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 A (pdb code 4qr6). 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-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 A, PDB code: 4qr6:

Fluorine binding site 1 out of 1 in 4qr6

Go back to Fluorine Binding Sites List in 4qr6
Fluorine binding site 1 out of 1 in the Human Aldose Reductase Complexed with A Ligand with An Idd Structure (2-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 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-[2-(1,3-Benzothiazol-2-Ylmethylcarbamoyl)-5-Fluoro-Phenoxy]Acetic Acid) at 1.05 A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:8.7
occ:1.00
 F27 A:37V402 0.0 8.7 1.0
C26 A:37V402 1.3 7.8 1.0
C24 A:37V402 2.3 8.2 1.0
C28 A:37V402 2.4 7.3 1.0
O A:VAL47 3.1 6.5 1.0
C22 A:37V402 3.6 8.2 1.0
C30 A:37V402 3.6 6.8 1.0
CG1 A:VAL47 3.6 6.3 1.0
C A:VAL47 3.7 6.0 1.0
CD1 A:TYR48 3.7 5.5 1.0
NE1 A:TRP20 3.8 6.4 1.0
CG2 A:VAL47 3.9 6.9 1.0
CD1 A:TRP20 3.9 6.0 1.0
CA A:TYR48 4.1 6.2 1.0
C21 A:37V402 4.1 7.2 1.0
N A:TYR48 4.2 5.7 1.0
CB A:VAL47 4.2 6.1 1.0
CE1 A:TYR48 4.3 5.5 1.0
CA A:VAL47 4.6 6.2 1.0
CG A:TYR48 4.8 5.7 1.0
O31 A:37V402 4.8 6.9 1.0
CE2 A:TRP20 4.8 6.4 1.0
CB A:TYR48 5.0 6.1 1.0
CG A:TRP20 5.0 5.7 1.0

Reference:

C.Rechlin, F.Scheer, P.Toth, A.Heine, W.Diederich, G.Klebe. Aldose Reductase: How Expensive Is the Opening of the Specificity Pocket? Idd Ligands Under Investigation To Be Published.
Page generated: Thu Aug 1 05:23:25 2024

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