Magnesium in PDB 8po4: Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R]

Enzymatic activity of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R]

All present enzymatic activity of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R]:
2.7.10.1;

Protein crystallography data

The structure of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R], PDB code: 8po4 was solved by D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	43.69 / 1.62
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	156.481, 71.199, 76.543, 90, 113, 90
*R / R_free (%)*	20.9 / 24.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R] (pdb code 8po4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R], PDB code: 8po4:

Magnesium binding site 1 out of 1 in 8po4

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Magnesium Binding Sites List in 8po4

Magnesium binding site 1 out of 1 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R]

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 33 Bound to Egfr[V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Mg1102 b:26.1 occ:1.00	O2G	B:ATP1101	2.0	29.4	1.0
	O2B	B:ATP1101	2.0	29.8	1.0
	O1A	B:ATP1101	2.0	29.9	1.0
	OD2	B:ASP855	2.0	27.3	1.0
	ND2	B:ASN842	2.2	17.8	1.0
	PB	B:ATP1101	3.1	29.8	1.0
	PA	B:ATP1101	3.1	29.5	1.0
	CG	B:ASP855	3.3	27.3	1.0
	PG	B:ATP1101	3.3	28.8	1.0
	O3A	B:ATP1101	3.3	29.4	1.0
	CG	B:ASN842	3.4	19.3	1.0
	O3B	B:ATP1101	3.5	29.1	1.0
	O5'	B:ATP1101	3.8	30.2	1.0
	OD1	B:ASN842	3.9	21.9	1.0
	NZ	B:LYS745	4.0	38.0	1.0
	OD1	B:ASP855	4.0	28.8	1.0
	O1G	B:ATP1101	4.1	30.0	1.0
	CB	B:ASP855	4.2	22.2	1.0
	O3G	B:ATP1101	4.3	28.5	1.0
	O1B	B:ATP1101	4.4	30.0	1.0
	O2A	B:ATP1101	4.4	28.8	1.0
	O	B:ARG841	4.5	17.5	1.0
	CB	B:ASN842	4.6	16.9	1.0
	CG2	B:THR854	4.7	20.0	1.0
	CA	B:ASN842	4.8	15.7	1.0

Reference:

C.Thomson, P.Barton, E.Braybrooke, N.Colclough, Z.Dong, L.Evans, N.Floc'h, C.Guerot, D.Hargreaves, P.Khurana, S.Li, X.Li, A.Lister, W.Mccoull, L.Mcwilliams, J.P.Orme, M.J.Packer, A.M.Swaih, R.A.Ward, P.Winlow, Y.Ye. Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38770784
DOI: 10.1021/ACS.JMEDCHEM.4C00227

Page generated: Fri Oct 4 16:07:02 2024

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