Fluorine in PDB 5obj: Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp

Enzymatic activity of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp

All present enzymatic activity of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp:
2.7.11.1;

Protein crystallography data

The structure of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp, PDB code: 5obj was solved by M.Rossmann, M.Janecek, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	55.32 / 2.90
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	83.410, 83.410, 172.090, 90.00, 90.00, 120.00
*R / R_free (%)*	21.4 / 24.6

Other elements in 5obj:

The structure of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp (pdb code 5obj). 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 Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp, PDB code: 5obj:

Fluorine binding site 1 out of 1 in 5obj

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Fluorine Binding Sites List in 5obj

Fluorine binding site 1 out of 1 in the Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F405 b:74.3 occ:1.00	F	A:9QK405	0.0	74.3	1.0
	C6	A:9QK405	1.4	75.5	1.0
	C7	A:9QK405	2.3	75.0	1.0
	C5	A:9QK405	2.3	76.4	1.0
	CG	A:LEU178	3.3	79.4	1.0
	CD2	A:LEU178	3.5	80.1	1.0
	C8	A:9QK405	3.6	78.3	1.0
	CG2	A:VAL182	3.6	72.5	1.0
	CA	A:ARG179	3.6	75.6	1.0
	C4	A:9QK405	3.6	75.2	1.0
	CG	A:ARG179	3.6	75.1	1.0
	N	A:ARG179	3.6	79.5	1.0
	C	A:LEU178	3.8	79.7	1.0
	O	A:LEU178	3.8	80.2	1.0
	C9	A:9QK405	4.1	77.7	1.0
	CB	A:ARG179	4.1	75.6	1.0
	CB	A:VAL182	4.2	74.8	1.0
	CB	A:LEU178	4.2	79.1	1.0
	CD1	A:LEU178	4.2	73.3	1.0
	CA	A:LEU178	4.7	79.8	1.0
	CG1	A:VAL206	4.7	75.8	1.0
	CG1	A:VAL182	4.8	73.2	1.0
	CD	A:ARG179	4.8	73.5	1.0
	C3	A:9QK405	4.8	77.6	1.0
	C	A:ARG179	4.9	79.1	1.0
	O	A:GLU175	4.9	82.4	1.0

Reference:

D.J.Cole, M.Janecek, J.E.Stokes, M.Rossmann, J.C.Faver, G.J.Mckenzie, A.R.Venkitaraman, M.Hyvonen, D.R.Spring, D.J.Huggins, W.L.Jorgensen. Computationally-Guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase-TPX2 Protein-Protein Interaction. Chem. Commun. (Camb.) V. 53 9372 2017.
ISSN: ESSN 1364-548X
PubMed: 28787041
DOI: 10.1039/C7CC05379G

Page generated: Sun Dec 13 12:29:39 2020

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