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 / R_free (%)*	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

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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: Mon Jul 14 22:21:14 2025

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