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Fluorine in PDB 3bcj: Crystal Structure of Aldose Reductase Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A

Enzymatic activity of Crystal Structure of Aldose Reductase Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A

All present enzymatic activity of Crystal Structure of Aldose Reductase Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A:
1.1.1.21;

Protein crystallography data

The structure of Crystal Structure of Aldose Reductase Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A, PDB code: 3bcj was solved by H.T.Zhao, O.El-Kabbani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 0.78
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.200, 66.642, 47.280, 90.00, 91.67, 90.00
R / Rfree (%) 10.1 / 11

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aldose Reductase Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A (pdb code 3bcj). 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 Crystal Structure of Aldose Reductase Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A, PDB code: 3bcj:

Fluorine binding site 1 out of 1 in 3bcj

Go back to Fluorine Binding Sites List in 3bcj
Fluorine binding site 1 out of 1 in the Crystal Structure of Aldose Reductase Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A


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 Complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F320

b:5.7
occ:0.58
 F17 A:FIS320 0.0 5.7 0.6
C14 A:FIS320 1.3 4.6 0.6
O A:HOH1548 1.5 14.8 0.4
O A:HOH1549 1.7 14.2 0.4
C13 A:FIS320 2.3 4.4 0.6
C15 A:FIS320 2.3 4.4 0.6
O A:HOH1386 3.1 10.3 1.0
O A:HOH1178 3.2 14.1 1.0
O A:HOH1387 3.3 22.8 1.0
C16 A:FIS320 3.6 4.4 0.6
C12 A:FIS320 3.6 3.6 0.6
C11 A:FIS320 4.1 3.9 0.6
CB A:PRO218 4.5 9.5 1.0
C7I A:FIS320 4.9 3.7 0.6
O A:HOH1265 4.9 11.3 1.0

Reference:

H.T.Zhao, I.Hazemann, A.Mitschler, V.Carbone, A.Joachimiak, S.Ginell, A.Podjarny, O.El-Kabbani. Unusual Binding Mode of the 2S4R Stereoisomer of the Potent Aldose Reductase Cyclic Imide Inhibitor Fidarestat (2S4S) in the 15 K Crystal Structure of the Ternary Complex Refined at 0.78 A Resolution: Implications For the Inhibition Mechanism J.Med.Chem. V. 51 1478 2008.
ISSN: ISSN 0022-2623
PubMed: 18284183
DOI: 10.1021/JM701514K
Page generated: Wed Jul 31 17:15:59 2024

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