Iodine in PDB 8po1: Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

The structure of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R], PDB code: 8po1 was solved by D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	25.63 / 2.11
*Space group*	P 6₅ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	84.51, 84.51, 251.33, 90, 90, 120
*R / R_free (%)*	25.2 / 27.5

Iodine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Iodine atom in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] (pdb code 8po1). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 20 binding sites of Iodine where determined in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R], PDB code: 8po1:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 20 in 8po1

Iodine binding site 1 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1102 b:38.4 occ:0.70	O	A:HOH1302	3.3	48.4	1.0
	CA	A:GLY799	3.8	32.6	1.0
	O	A:HOH1211	3.8	50.2	1.0
	C7	A:2EI1101	3.9	35.1	1.0
	C28	A:2EI1101	4.0	30.4	1.0
	C	A:2EI1101	4.0	35.2	1.0
	N	A:CYS800	4.1	31.8	1.0
	C8	A:2EI1101	4.1	32.7	1.0
	C5	A:2EI1101	4.1	36.7	1.0
	C	A:GLY799	4.2	32.0	1.0
	N	A:2EI1101	4.2	35.6	1.0
	C6	A:2EI1101	4.4	36.0	1.0
	O	A:2EI1101	4.4	37.6	1.0
	CD2	A:LEU718	4.5	58.5	1.0
	C4	A:2EI1101	4.6	35.1	1.0
	C29	A:2EI1101	4.7	30.5	1.0
	C1	A:2EI1101	4.7	35.3	1.0
	N	A:GLY799	4.8	33.5	1.0
	C27	A:2EI1101	4.8	30.6	1.0
	C9	A:2EI1101	4.9	32.1	1.0
	CB	A:CYS800	4.9	32.9	1.0
	CD2	A:LEU847	5.0	32.5	1.0

Iodine binding site 2 out of 20 in 8po1

Iodine binding site 2 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1103 b:56.6 occ:0.70	C5	A:2EI1101	3.5	36.7	1.0
	O	A:2EI1101	3.7	37.6	1.0
	N	A:2EI1101	3.7	35.6	1.0
	CD	A:ARG844	4.0	36.8	1.0
	C6	A:2EI1101	4.0	36.0	1.0
	C1	A:2EI1101	4.0	35.3	1.0
	CB	A:ARG844	4.2	32.7	1.0
	C2	A:2EI1101	4.2	34.4	1.0
	C4	A:2EI1101	4.3	35.1	1.0
	O	A:HOH1341	4.3	50.2	1.0
	CG	A:ARG844	4.5	33.9	1.0
	C3	A:2EI1101	4.8	34.4	1.0
	NE	A:ARG844	4.9	41.5	1.0

Iodine binding site 3 out of 20 in 8po1

Iodine binding site 3 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1104 b:36.0 occ:0.70	N	A:LYS882	3.8	34.1	1.0
	N	A:ILE881	3.8	36.7	1.0
	CG	A:LYS882	4.0	35.8	1.0
	CD	A:LYS882	4.1	38.7	1.0
	CB	A:LYS882	4.2	33.0	1.0
	O	A:VAL879	4.2	43.2	1.0
	CA	A:PRO880	4.2	39.7	1.0
	C	A:PRO880	4.2	37.9	1.0
	CZ3	A:TRP883	4.2	31.0	1.0
	CB	A:ILE881	4.5	36.8	1.0
	CE	A:LYS882	4.5	42.0	1.0
	CA	A:ILE881	4.5	36.4	1.0
	CE3	A:TRP883	4.6	30.1	1.0
	CA	A:LYS882	4.6	32.7	1.0
	C	A:ILE881	4.7	35.6	1.0
	CB	A:ALA923	4.8	51.6	1.0
	O	A:HOH1310	4.9	52.9	1.0
	O	A:PRO880	5.0	37.7	1.0

Iodine binding site 4 out of 20 in 8po1

Iodine binding site 4 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1105 b:44.0 occ:0.70	CG	A:GLU970	3.7	50.0	1.0
	CB	A:PRO962	4.0	33.7	1.0
	CG	A:PRO962	4.1	33.9	1.0
	CB	A:GLU970	4.2	42.3	1.0
	CD2	A:LEU967	4.3	34.3	1.0
	NZ	A:LYS952	4.5	57.4	1.0
	O	A:GLU966	4.5	37.0	1.0
	CG2	A:ILE949	4.5	36.7	1.0
	CG1	A:ILE949	4.6	37.1	1.0
	CB	A:GLU966	4.6	38.2	1.0
	O	A:HOH1287	4.7	44.2	1.0
	C	A:GLU966	4.7	36.8	1.0
	CD	A:LYS952	4.7	50.6	1.0
	N	A:LEU967	4.8	36.0	1.0
	CG	A:LEU967	4.8	34.6	1.0
	CA	A:LEU967	4.9	35.3	1.0
	CD	A:GLU970	4.9	56.4	1.0

Iodine binding site 5 out of 20 in 8po1

Iodine binding site 5 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1106 b:53.4 occ:0.70	NZ	A:LYS713	3.8	61.3	1.0
	CE	A:LYS713	4.0	59.0	1.0
	CD	A:LYS713	4.2	54.8	1.0
	CD1	A:ILE732	4.8	54.1	1.0
	CD2	A:LEU730	4.9	43.3	1.0
	CG	A:LYS739	5.0	60.8	1.0

Iodine binding site 6 out of 20 in 8po1

Iodine binding site 6 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1107 b:46.6 occ:0.70	N	A:TYR918	3.6	40.8	1.0
	CA	A:TYR918	3.8	41.8	1.0
	CD	A:PRO937	3.9	34.9	1.0
	N	A:ASP919	4.0	46.1	1.0
	O	A:HOH1265	4.1	55.7	1.0
	CG	A:PRO937	4.2	36.9	1.0
	CZ2	A:TRP908	4.2	34.7	1.0
	CH2	A:TRP908	4.3	34.7	1.0
	C	A:TYR918	4.4	44.2	1.0
	CD2	A:LEU936	4.4	31.3	1.0
	O	A:LYS916	4.5	41.8	1.0
	C	A:PRO917	4.6	41.0	1.0
	CA	A:PRO917	4.9	40.6	1.0

Iodine binding site 7 out of 20 in 8po1

Iodine binding site 7 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1108 b:58.5 occ:0.70	O	A:HOH1321	3.1	39.2	1.0
	O	A:HOH1304	3.3	37.6	1.0
	O	A:HOH1284	3.7	45.9	1.0
	N	A:ILE956	3.8	37.3	1.0
	CA	A:MET955	4.0	35.8	1.0
	SD	A:MET955	4.3	56.8	1.0
	CB	A:MET955	4.4	37.6	1.0
	CG1	A:ILE956	4.4	40.9	1.0
	C	A:MET955	4.4	36.2	1.0
	NH1	A:ARG935	4.5	34.6	1.0
	CB	A:ILE956	4.8	39.4	1.0
	CA	A:ILE956	4.9	38.2	1.0

Iodine binding site 8 out of 20 in 8po1

Iodine binding site 8 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1109 b:119.2 occ:0.50	CG	A:PRO797	4.0	38.0	1.0
A:I1109 b:119.2 occ:0.50	CD	A:PRO797	4.9	35.5	1.0

Iodine binding site 9 out of 20 in 8po1

Iodine binding site 9 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1110 b:64.1 occ:0.50	O	A:HOH1339	2.9	51.6	1.0
	O	A:HOH1221	3.6	47.6	1.0
	O	A:THR912	4.0	36.9	1.0
	CD	A:PRO940	4.1	41.2	1.0
	CG	A:PRO940	4.2	42.8	1.0
	NZ	A:LYS809	4.2	68.3	1.0
	CA	A:THR912	4.2	35.8	1.0
	C	A:THR912	4.3	36.4	1.0
	CD2	A:PHE913	4.4	36.5	1.0
	CE	A:LYS809	4.7	65.5	1.0
	CB	A:THR912	4.7	36.7	1.0
	CB	A:PRO940	4.8	42.5	1.0
	O	A:MET911	4.8	34.9	1.0
	OG	A:SER915	4.9	42.8	1.0
	CE2	A:PHE913	5.0	37.5	1.0

Iodine binding site 10 out of 20 in 8po1

Iodine binding site 10 out of 20 in the Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I1111 b:56.6 occ:0.50	OD1	A:ASN774	3.5	41.3	1.0
	CD	A:LYS826	3.7	35.9	1.0
	O	A:HOH1338	3.9	49.8	1.0
	CG	A:PRO775	4.1	38.3	1.0
	CD	A:PRO775	4.1	37.0	1.0
	CB	A:LYS826	4.2	32.0	1.0
	ND1	A:HIS776	4.3	37.0	1.0
	CG	A:ASN774	4.4	40.5	1.0
	ND2	A:ASN774	4.4	39.2	1.0
	CG	A:LYS826	4.5	33.3	1.0
	CE1	A:HIS776	4.7	36.6	1.0
	CE	A:LYS826	4.7	40.9	1.0
	O	A:HOH1208	4.9	34.1	1.0
	NZ	A:LYS826	5.0	44.9	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

Iodine in PDB 8po1: Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Enzymatic activity of Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting Egfr EXON20 Insertion Mutations. Compound 22 Bound to Egfrinsnpg [V948R]

Protein crystallography data

Iodine Binding Sites:

Pages:

Binding sites:

Iodine binding site 1 out of 20 in 8po1

Iodine binding site 2 out of 20 in 8po1

Iodine binding site 3 out of 20 in 8po1

Iodine binding site 4 out of 20 in 8po1

Iodine binding site 5 out of 20 in 8po1

Iodine binding site 6 out of 20 in 8po1

Iodine binding site 7 out of 20 in 8po1

Iodine binding site 8 out of 20 in 8po1

Iodine binding site 9 out of 20 in 8po1

Iodine binding site 10 out of 20 in 8po1

Reference:

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