Atomistry » Fluorine » PDB 4iju-4j0t » 4iqv
Atomistry »
  Fluorine »
    PDB 4iju-4j0t »
      4iqv »

Fluorine in PDB 4iqv: Tdt Core in Complex with Inhibitor 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna

Enzymatic activity of Tdt Core in Complex with Inhibitor 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna

All present enzymatic activity of Tdt Core in Complex with Inhibitor 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna:
2.7.7.31;

Protein crystallography data

The structure of Tdt Core in Complex with Inhibitor 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna, PDB code: 4iqv 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) 22.67 / 2.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.860, 84.540, 122.950, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 24.5

Other elements in 4iqv:

The structure of Tdt Core in Complex with Inhibitor 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna 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 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna (pdb code 4iqv). 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 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna, PDB code: 4iqv:

Fluorine binding site 1 out of 1 in 4iqv

Go back to Fluorine Binding Sites List in 4iqv
Fluorine binding site 1 out of 1 in the Tdt Core in Complex with Inhibitor 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna


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 6-[4-(3-Fluorobenzoyl)-1H-Pyrrol-2- Yl]-2-Hydroxy-4-Oxohexa-2,5-Dienoic Acid and Ssdna within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:59.5
occ:0.75
 FAF A:1FO602 0.0 59.5 0.8
CAU A:1FO602 1.4 65.5 0.8
CAK A:1FO602 2.5 67.8 0.8
CAN A:1FO602 2.5 67.8 0.8
O A:THR331 2.7 48.6 1.0
N A:ASP345 2.9 40.2 1.0
C A:THR331 3.6 47.5 1.0
CD1 A:PHE334 3.6 36.1 1.0
CA A:VAL344 3.7 40.5 1.0
CB A:ASP345 3.8 41.5 1.0
C A:VAL344 3.8 44.8 1.0
CA A:ASP345 3.8 39.1 1.0
O A:ASP345 3.8 39.2 1.0
CAJ A:1FO602 3.8 69.1 0.8
CAW A:1FO602 3.9 67.3 0.8
CA A:GLY332 4.0 41.4 1.0
O A:ASP343 4.0 42.6 1.0
CG A:ASP345 4.1 58.4 1.0
N A:GLY332 4.1 43.0 1.0
CB A:PHE334 4.2 33.9 1.0
CG1 A:VAL344 4.2 44.1 1.0
N A:PHE334 4.2 34.7 1.0
OD2 A:ASP345 4.3 64.5 1.0
CG A:MET330 4.3 41.5 1.0
C A:ASP345 4.3 39.1 1.0
C A:GLY332 4.3 46.2 1.0
N A:GLY333 4.3 41.4 1.0
CAL A:1FO602 4.4 68.4 0.8
CG A:PHE334 4.4 34.0 1.0
N A:THR331 4.5 39.8 1.0
CE1 A:PHE334 4.5 36.0 1.0
N A:VAL344 4.6 41.1 1.0
CB A:VAL344 4.6 44.6 1.0
C A:ASP343 4.7 44.6 1.0
CA A:THR331 4.7 39.6 1.0
OD1 A:ASP345 4.7 62.1 1.0
CA A:PHE334 4.8 33.8 1.0
OD1 A:ASP343 4.8 63.9 1.0
O A:GLY332 4.9 48.3 1.0
SD A:MET330 5.0 44.5 1.0
O A:VAL344 5.0 45.3 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 02:32:55 2024

Last articles

As in 8CT5
As in 8CH9
As in 8CFF
As in 8BDM
As in 8BDN
As in 8C64
As in 8BV2
As in 8C63
As in 7PVN
As in 8BDO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy