Fluorine in PDB 6cz3: Structure of the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone

Enzymatic activity of Structure of the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone

All present enzymatic activity of Structure of the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone:
2.7.10.2;

Protein crystallography data

The structure of Structure of the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone, PDB code: 6cz3 was solved by K.S.Gajiwala, E.Johnson, C.N.Cronin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	38.61 / 1.80
*Space group*	H 3
*Cell size a, b, c (Å), α, β, γ (°)*	107.910, 107.910, 84.794, 90.00, 90.00, 120.00
*R / R_free (%)*	38 / 21.3

Other elements in 6cz3:

Potassium

(K)

2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone (pdb code 6cz3). 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 the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone, PDB code: 6cz3:

Fluorine binding site 1 out of 1 in 6cz3

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Fluorine Binding Sites List in 6cz3

Fluorine binding site 1 out of 1 in the Structure of the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the PTK6 Kinase Domain Bound to A Type I Inhibitor (3- Fluoro-4-{[6-Methyl-3-(1H-Pyrazol-4-Yl)Imidazo[1,2-A]Pyrazin-8- Yl]Amino}Phenyl)(Morpholin-4-Yl)Methanone within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F9001 b:35.1 occ:1.00	F30	A:FLJ9001	0.0	35.1	1.0
	C17	A:FLJ9001	1.3	35.9	1.0
	C18	A:FLJ9001	2.4	38.8	1.0
	C16	A:FLJ9001	2.4	35.2	1.0
	N15	A:FLJ9001	2.7	32.8	1.0
	O	A:MET267	2.9	28.3	1.0
	CG	A:LEU266	3.5	31.6	1.0
	C	A:MET267	3.6	30.5	1.0
	CD1	A:LEU266	3.6	32.9	1.0
	CA	A:ALA268	3.6	33.1	1.0
	O	A:ALA268	3.6	32.6	1.0
	C19	A:FLJ9001	3.7	42.9	1.0
	C21	A:FLJ9001	3.7	36.9	1.0
	C	A:ALA268	3.7	33.4	1.0
	CD2	A:LEU266	3.9	36.5	1.0
	N	A:ALA268	4.0	31.0	1.0
	C4	A:FLJ9001	4.1	30.3	1.0
	C20	A:FLJ9001	4.2	41.8	1.0
	N	A:MET267	4.4	28.1	1.0
	CD1	A:LEU197	4.4	29.0	1.0
	N	A:LYS269	4.6	32.2	1.0
	CA	A:MET267	4.6	28.4	1.0
	N9	A:FLJ9001	4.7	27.8	1.0
	CD2	A:LEU197	4.7	28.6	1.0
	C5	A:FLJ9001	4.7	27.7	1.0
	N	A:GLY270	4.7	31.1	1.0
	C22	A:FLJ9001	4.9	49.1	1.0
	NH2	A:ARG195	4.9	48.2	1.0
	CB	A:ALA268	4.9	35.7	1.0
	CB	A:LEU266	4.9	29.7	1.0

Reference:

L.Qiu, K.Levine, K.S.Gajiwala, C.N.Cronin, A.Nagata, E.Johnson, M.Kraus, J.Tatlock, R.Kania, T.Foley, S.Sun. Small Molecule Inhibitors Reveal PTK6 Kinase Is Not An Oncogenic Driver in Breast Cancers. Plos One V. 13 98374 2018.
ISSN: ESSN 1932-6203
PubMed: 29879184
DOI: 10.1371/JOURNAL.PONE.0198374

Page generated: Thu Aug 1 18:42:41 2024

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