Iodine in PDB 5nei: The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107

Enzymatic activity of The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107

All present enzymatic activity of The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107:
2.7.11.21;

Protein crystallography data

The structure of The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107, PDB code: 5nei was solved by D.L.Kunciw, M.Rossmann, J.E.Stokes, C.De Fusco, D.R.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	45.68 / 2.68
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	33.350, 91.360, 35.940, 90.00, 99.71, 90.00
*R / R_free (%)*	19.9 / 24.8

Iodine Binding Sites:

The binding sites of Iodine atom in the The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107 (pdb code 5nei). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107, PDB code: 5nei:

Iodine binding site 1 out of 1 in 5nei

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Iodine Binding Sites List in 5nei

Iodine binding site 1 out of 1 in the The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of The Structure of the Polo-Box Domain (Pbd) of Polo-Like Kinase 1 (PLK1) in Complex with JES107 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I701 b:67.9 occ:1.00	IAG	A:8VB701	0.0	67.9	1.0
	CAY	A:8VB701	2.1	60.7	1.0
	CAQ	A:8VB701	2.9	63.7	1.0
	CAJ	A:8VB701	3.2	59.4	1.0
	CB	A:TYR485	4.0	46.3	1.0
	CG	A:TYR485	4.3	48.1	1.0
	CD1	A:PHE482	4.3	45.4	1.0
	CBB	A:8VB701	4.3	64.3	1.0
	CD1	A:TYR417	4.3	58.3	1.0
	O	A:TYR481	4.3	49.5	1.0
	CE1	A:PHE482	4.5	42.5	1.0
	CAI	A:8VB701	4.5	60.0	1.0
	CA	A:PHE482	4.5	48.9	1.0
	CE1	A:TYR417	4.5	59.8	1.0
	CG1	A:VAL415	4.6	38.6	1.0
	C	A:TYR481	4.6	50.7	1.0
	N	A:PHE482	4.6	49.5	1.0
	CD1	A:TYR485	4.6	55.1	1.0
	CG	A:PHE482	4.8	48.1	1.0
	CD2	A:TYR485	4.8	51.2	1.0
	CAM	A:8VB701	4.9	63.5	1.0

Reference:

D.L.Kunciw, C.De Fusco, M.Rossmann, J.E.Stokes, A.Renzetti, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach to Developing Inhibitors of the Cryptic Pocket of the Polo-Like Kinase 1 Polo-Box Domain. To Be Published.

Page generated: Sun Aug 11 21:38:25 2024

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