Fluorine in PDB 4qte: Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide

Enzymatic activity of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide

All present enzymatic activity of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide:
2.7.11.24;

Protein crystallography data

The structure of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide, PDB code: 4qte was solved by A.Chaikuad, P.Savitsky, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	83.77 / 1.50
*Space group*	P 3₂ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	96.729, 96.729, 95.382, 90.00, 90.00, 120.00
*R / R_free (%)*	14.6 / 16.7

Other elements in 4qte:

Chlorine

(Cl)

4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide (pdb code 4qte). 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 Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide, PDB code: 4qte:

Fluorine binding site 1 out of 1 in 4qte

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Fluorine Binding Sites List in 4qte

Fluorine binding site 1 out of 1 in the Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F430 b:31.6 occ:1.00	F	A:390430	0.0	31.6	1.0
	C7	A:390430	1.4	30.8	1.0
	C8	A:390430	2.3	27.9	1.0
	C6	A:390430	2.3	25.8	1.0
	CD	A:LYS114	2.7	39.0	1.0
	NZ	A:LYS114	3.4	44.9	1.0
	O	A:HOH705	3.4	46.6	1.0
	CE	A:LYS114	3.5	42.9	1.0
	C9	A:390430	3.6	29.2	1.0
	C5	A:390430	3.6	26.2	1.0
	O	A:HOH777	3.8	39.8	1.0
	O	A:HOH860	3.9	53.8	1.0
	CG	A:LYS114	4.0	31.7	1.0
	O	A:HOH637	4.0	32.0	1.0
	OD2	A:ASP111	4.0	24.8	1.0
	C4	A:390430	4.1	26.9	1.0
	O	A:HOH506	4.2	33.6	1.0
	O	A:ILE31	4.4	42.5	1.0
	O	A:HOH841	4.5	56.4	1.0
	CA	A:THR110	4.5	23.6	1.0
	OG1	A:THR110	4.5	24.6	1.0
	CG2	A:ILE31	4.6	39.0	1.0
	CG	A:ASP111	4.8	22.6	1.0
	N	A:ASP111	4.8	21.4	1.0
	C	A:THR110	4.9	21.7	1.0
	CB	A:LYS114	5.0	27.3	1.0
	O	A:GLU109	5.0	26.8	1.0

Reference:

A.Chaikuad, E.M C Tacconi, J.Zimmer, Y.Liang, N.S.Gray, M.Tarsounas, S.Knapp. A Unique Inhibitor Binding Site in ERK1/2 Is Associated with Slow Binding Kinetics. Nat.Chem.Biol. V. 10 853 2014.
ISSN: ISSN 1552-4450
PubMed: 25195011
DOI: 10.1038/NCHEMBIO.1629

Page generated: Thu Aug 1 05:30:54 2024

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