Fluorine in PDB 6d8e: Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor

Enzymatic activity of Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor

All present enzymatic activity of Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor, PDB code: 6d8e was solved by E.Park, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	59.84 / 2.54
*Space group*	I 2 3
*Cell size a, b, c (Å), α, β, γ (°)*	146.572, 146.572, 146.572, 90.00, 90.00, 90.00
*R / R_free (%)*	20.9 / 24.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor (pdb code 6d8e). 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 Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor, PDB code: 6d8e:

Fluorine binding site 1 out of 1 in 6d8e

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Fluorine Binding Sites List in 6d8e

Fluorine binding site 1 out of 1 in the Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of A Highly Potent and Broadly Effective Egfr and HER2 Exon 20 Insertion Mutant Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1101 b:77.3 occ:1.00	F1	A:FZP1101	0.0	77.3	1.0
	C14	A:FZP1101	1.3	66.3	1.0
	C15	A:FZP1101	2.3	60.4	1.0
	C13	A:FZP1101	2.4	62.9	1.0
	CB	A:LEU788	3.0	62.2	1.0
	C	A:ILE789	3.4	65.2	1.0
	CD1	A:LEU777	3.4	63.3	1.0
	C	A:LEU788	3.4	64.0	1.0
	N	A:ILE789	3.4	58.7	1.0
	CB	A:THR790	3.5	59.9	1.0
	O	A:ILE789	3.5	57.8	1.0
	N	A:THR790	3.6	65.3	1.0
	C16	A:FZP1101	3.6	68.2	1.0
	C12	A:FZP1101	3.6	64.2	1.0
	CA	A:LEU788	3.8	65.9	1.0
	O	A:LEU788	3.8	61.9	1.0
	CA	A:ILE789	3.8	59.0	1.0
	CG2	A:THR790	4.0	53.9	1.0
	CA	A:THR790	4.0	59.0	1.0
	C11	A:FZP1101	4.1	70.2	1.0
	SD	A:MET766	4.1	72.9	1.0
	CE	A:MET766	4.2	62.9	1.0
	CG	A:LEU788	4.2	72.9	1.0
	CD1	A:LEU788	4.3	75.8	1.0
	OG1	A:THR790	4.5	58.8	1.0
	CG	A:LEU777	4.6	64.2	1.0
	O	A:ALA743	4.8	59.5	1.0
	CD2	A:LEU788	4.9	70.1	1.0

Reference:

J.Jang, J.Son, E.Park, T.Kosaka, J.A.Saxon, D.J.H.De Clercq, H.G.Choi, J.Tanizaki, M.J.Eck, P.A.Janne, N.S.Gray. Discovery of A Highly Potent and Broadly Effective Epidermal Growth Factor Receptor and HER2 Exon 20 Insertion Mutant Inhibitor. Angew. Chem. Int. Ed. Engl. V. 57 11629 2018.
ISSN: ESSN 1521-3773
PubMed: 29978938
DOI: 10.1002/ANIE.201805187

Page generated: Thu Aug 1 18:52:31 2024

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