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Fluorine in PDB 4iqu: Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid

Enzymatic activity of Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid

All present enzymatic activity of Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid:
2.7.7.31;

Protein crystallography data

The structure of Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid, PDB code: 4iqu was solved by J.Gouge, M.Delarue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.76 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.913, 84.804, 114.493, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 22.5

Other elements in 4iqu:

The structure of Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid (pdb code 4iqu). 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 Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid, PDB code: 4iqu:

Fluorine binding site 1 out of 1 in 4iqu

Go back to Fluorine Binding Sites List in 4iqu
Fluorine binding site 1 out of 1 in the Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tdt Core in Complex with Inhibitor (2Z,5E)-6-[4-(4-Fluorobenzoyl)-1H- Pyrrol-2-Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:74.0
occ:0.75
 FAF A:1FQ602 0.0 74.0 0.8
CAU A:1FQ602 1.4 71.2 0.8
CAJ A:1FQ602 2.4 69.7 0.8
CAK A:1FQ602 2.4 70.2 0.8
CB A:ASP399 3.4 46.5 1.0
ND2 A:ASN474 3.5 24.3 1.0
CAL A:1FQ602 3.7 70.4 0.8
CAM A:1FQ602 3.7 70.8 0.8
O A:ALA397 3.9 56.4 1.0
N A:ASP399 3.9 49.0 1.0
CA A:ASP399 4.2 46.9 1.0
CAW A:1FQ602 4.2 70.8 0.8
CG A:ASP399 4.4 42.4 1.0
CG A:ASN474 4.4 35.4 1.0
OD1 A:ASP399 4.5 39.4 1.0
C A:LEU398 4.6 55.4 1.0
CZ2 A:TRP450 4.7 35.5 1.0
OD1 A:ASN474 4.8 21.9 1.0
O A:HOH716 4.9 34.4 1.0
CE2 A:TRP450 4.9 35.9 1.0
CA A:LEU398 4.9 53.5 1.0
C A:ALA397 5.0 57.8 1.0
NE1 A:TRP450 5.0 34.6 1.0

Reference:

R.Costi, G.Cuzzucoli Crucitti, L.Pescatori, A.Messore, L.Scipione, S.Tortorella, A.Amoroso, E.Crespan, P.Campiglia, B.Maresca, A.Porta, I.Granata, E.Novellino, J.Gouge, M.Delarue, G.Maga, R.Di Santo. New Nucleotide-Competitive Non-Nucleoside Inhibitors of Terminal Deoxynucleotidyl Transferase: Discovery, Characterization, and Crystal Structure in Complex with the Target. J.Med.Chem. V. 56 7431 2013.
ISSN: ISSN 0022-2623
PubMed: 23968551
DOI: 10.1021/JM4010187
Page generated: Thu Aug 1 02:32:54 2024

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