Fluorine in PDB 4j52: Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor

Enzymatic activity of Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor

All present enzymatic activity of Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor:
2.7.11.21;

Protein crystallography data

The structure of Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor, PDB code: 4j52 was solved by D.J.Hosfield, R.J.Skene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	46.16 / 2.30
*Space group*	P 3₂ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	66.873, 66.873, 152.490, 90.00, 90.00, 120.00
*R / R_free (%)*	19.5 / 24.2

Other elements in 4j52:

The structure of Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor (pdb code 4j52). 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 Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor, PDB code: 4j52:

Fluorine binding site 1 out of 1 in 4j52

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Fluorine Binding Sites List in 4j52

Fluorine binding site 1 out of 1 in the Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PLK1 in Complex with A Pyrimidodiazepinone Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F400 b:48.8 occ:1.00	F19	A:1J3400	0.0	48.8	1.0
	C18	A:1J3400	1.4	42.1	1.0
	C20	A:1J3400	2.3	43.7	1.0
	C16	A:1J3400	2.3	42.4	1.0
	C29	A:1J3400	2.3	44.8	1.0
	O17	A:1J3400	2.5	39.6	1.0
	C30	A:1J3400	2.6	43.4	1.0
	O	A:HOH561	2.7	51.0	1.0
	N14	A:1J3400	3.6	41.3	1.0
	N21	A:1J3400	3.6	44.1	1.0
	SG	A:CYS67	3.7	57.8	1.0
	CE	A:LYS82	4.0	55.7	1.0
	CD	A:LYS82	4.1	54.2	1.0
	CG	A:LYS82	4.2	51.3	1.0
	CB	A:LYS82	4.3	49.3	1.0
	C13	A:1J3400	4.3	42.0	1.0
	C27	A:1J3400	4.3	42.0	1.0
	NZ	A:LYS82	4.3	57.4	1.0
	CD1	A:LEU130	4.3	45.4	1.0
	C22	A:1J3400	4.7	45.6	1.0
	CB	A:CYS67	4.7	56.5	1.0
	C15	A:1J3400	4.7	41.8	1.0
	C26	A:1J3400	4.9	45.2	1.0
	C23	A:1J3400	5.0	44.5	1.0

Reference:

Z.Nie, V.Feher, S.Natala, C.Mcbride, A.Kiryanov, B.Jones, B.Lam, Y.Liu, S.Kaldor, J.Stafford, K.Hikami, N.Uchiyama, T.Kawamoto, Y.Hikichi, S.Matsumoto, N.Amano, L.Zhang, D.Hosfield, R.Skene, H.Zou, X.Cao, T.Ichikawa. Discovery of Tak-960: An Orally Available Small Molecule Inhibitor of Polo-Like Kinase 1 (PLK1). Bioorg.Med.Chem.Lett. V. 23 3662 2013.
ISSN: ISSN 0960-894X
PubMed: 23664874
DOI: 10.1016/J.BMCL.2013.02.083

Page generated: Sun Dec 13 12:05:13 2020

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