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Fluorine in PDB 2pdy: Human Aldose Reductase Double Mutant S302R-C303D Complexed with Fidarestat.

Enzymatic activity of Human Aldose Reductase Double Mutant S302R-C303D Complexed with Fidarestat.

All present enzymatic activity of Human Aldose Reductase Double Mutant S302R-C303D Complexed with Fidarestat.:
1.1.1.21;

Protein crystallography data

The structure of Human Aldose Reductase Double Mutant S302R-C303D Complexed with Fidarestat., PDB code: 2pdy was solved by H.Steuber, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.410, 66.710, 47.510, 90.00, 91.56, 90.00
R / Rfree (%) 16.2 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Aldose Reductase Double Mutant S302R-C303D Complexed with Fidarestat. (pdb code 2pdy). 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 Double Mutant S302R-C303D Complexed with Fidarestat., PDB code: 2pdy:

Fluorine binding site 1 out of 1 in 2pdy

Go back to Fluorine Binding Sites List in 2pdy
Fluorine binding site 1 out of 1 in the Human Aldose Reductase Double Mutant S302R-C303D Complexed with Fidarestat.


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 Double Mutant S302R-C303D Complexed with Fidarestat. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:17.9
occ:1.00
F17 A:FID600 0.0 17.9 1.0
C14 A:FID600 1.4 17.0 1.0
C15 A:FID600 2.3 13.7 1.0
C13 A:FID600 2.4 14.4 1.0
O A:VAL47 3.2 14.0 1.0
O A:HOH697 3.4 22.4 1.0
NE1 A:TRP20 3.6 11.5 1.0
C16 A:FID600 3.6 14.8 1.0
C12 A:FID600 3.6 14.0 1.0
O A:HOH622 3.6 13.9 1.0
CG1 A:VAL47 3.7 10.4 1.0
C A:VAL47 3.8 13.1 1.0
CD1 A:TRP20 3.8 13.3 1.0
CG2 A:VAL47 3.9 15.3 1.0
CD1 A:TYR48 4.1 14.4 1.0
C11 A:FID600 4.1 16.2 1.0
CA A:TYR48 4.2 12.0 1.0
CB A:VAL47 4.3 11.8 1.0
N A:TYR48 4.3 11.8 1.0
CE2 A:TRP20 4.6 17.1 1.0
CE1 A:TYR48 4.6 16.2 1.0
CA A:VAL47 4.7 13.2 1.0
C7I A:FID600 4.9 15.2 1.0
O A:HOH602 4.9 13.4 1.0
CG A:TRP20 5.0 10.7 1.0
N1I A:FID600 5.0 13.9 1.0

Reference:

H.Steuber, A.Heine, A.Podjarny, G.Klebe. Merging the Binding Sites of Aldose and Aldehyde Reductase For Detection of Inhibitor Selectivity-Determining Features. J.Mol.Biol. V. 379 991 2008.
ISSN: ISSN 0022-2836
PubMed: 18495158
DOI: 10.1016/J.JMB.2008.03.063
Page generated: Sun Dec 13 11:39:00 2020

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