Fluorine in PDB 6oqi: CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine)

Enzymatic activity of CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine)

All present enzymatic activity of CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine):
2.7.11.22;

Protein crystallography data

The structure of CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine), PDB code: 6oqi was solved by J.M.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	42.94 / 2.00
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	53.460, 72.090, 71.600, 90.00, 90.00, 90.00
*R / R_free (%)*	19.8 / 24.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine) (pdb code 6oqi). 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 CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine), PDB code: 6oqi:

Fluorine binding site 1 out of 1 in 6oqi

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Fluorine Binding Sites List in 6oqi

Fluorine binding site 1 out of 1 in the CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK2 in Complex with CPD14 (5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro- 4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1-Yl)Pyridin- 2-Yl)Pyrimidin-2-Amine) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:36.5 occ:1.00	F32	A:N14301	0.0	36.5	1.0
	C13	A:N14301	1.4	35.5	1.0
	C14	A:N14301	2.4	28.5	1.0
	C12	A:N14301	2.4	37.2	1.0
	C10	A:N14301	2.8	45.8	1.0
	C9	A:N14301	2.9	44.6	1.0
	CB	A:PHE80	3.5	36.2	1.0
	N15	A:N14301	3.6	34.6	1.0
	N17	A:N14301	3.6	43.9	1.0
	CG	A:PHE80	3.7	40.5	1.0
	CG1	A:VAL64	3.7	39.0	1.0
	O	A:HOH460	3.8	70.5	1.0
	CB	A:ALA31	3.8	33.5	1.0
	CD2	A:PHE80	3.9	40.6	1.0
	C16	A:N14301	4.0	31.1	1.0
	N11	A:N14301	4.1	42.6	1.0
	O	A:GLU81	4.1	37.5	1.0
	C8	A:N14301	4.2	43.5	1.0
	CD1	A:LEU134	4.3	31.2	1.0
	CD1	A:PHE80	4.4	38.7	1.0
	CB	A:ALA144	4.6	30.5	1.0
	CB	A:VAL64	4.7	31.8	1.0
	CE2	A:PHE80	4.7	43.9	1.0
	N7	A:N14301	4.8	41.0	1.0
	CA	A:PHE80	4.9	38.5	1.0
	CG2	A:VAL64	4.9	37.7	1.0

Reference:

J.M.Murray, J.M.Murray. N/A N/A.

Page generated: Thu Aug 1 23:52:59 2024

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