Chlorine in PDB 2pvk: Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2

Enzymatic activity of Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2

All present enzymatic activity of Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2:
2.7.11.1;

Protein crystallography data

The structure of Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2, PDB code: 2pvk was solved by Z.Nie, C.Perretta, P.Erickson, S.Margosiak, R.Almassy, J.Lu, A.Averill, K.M.Yager, S.Chu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	50.00 / 1.90
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	143.397, 59.493, 45.289, 90.00, 102.76, 90.00
*R / R_free (%)*	n/a / n/a

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2 (pdb code 2pvk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2, PDB code: 2pvk:

Chlorine binding site 1 out of 1 in 2pvk

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Chlorine Binding Sites List in 2pvk

Chlorine binding site 1 out of 1 in the Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Design of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl501 b:29.6 occ:1.00	CL27	A:P45501	0.0	29.6	1.0
	C22	A:P45501	1.7	28.0	1.0
	C21	A:P45501	2.7	27.8	1.0
	C23	A:P45501	2.7	27.2	1.0
	OD2	A:ASP120	3.4	34.7	1.0
	O	A:HOH526	3.5	18.7	1.0
	CG	A:ASP120	3.8	33.7	1.0
	CD2	A:HIS160	3.8	33.6	1.0
	CD1	A:PHE121	3.9	27.2	1.0
	O	A:HOH554	4.0	24.8	1.0
	CA	A:ASP120	4.0	30.4	1.0
	C20	A:P45501	4.0	25.1	1.0
	C24	A:P45501	4.0	26.2	1.0
	ND2	A:ASN118	4.1	24.3	1.0
	CE1	A:PHE121	4.1	27.3	1.0
	CB	A:ASP120	4.3	30.7	1.0
	NE2	A:HIS160	4.3	34.2	1.0
	OD1	A:ASP120	4.4	35.1	1.0
	N	A:PHE121	4.4	28.1	1.0
	C19	A:P45501	4.5	25.0	1.0
	CG	A:HIS160	4.7	31.8	1.0
	C	A:ASP120	4.8	29.2	1.0
	CA	A:HIS160	4.8	23.5	1.0
	N	A:ASP120	5.0	29.3	1.0
	O	A:HOH604	5.0	28.2	1.0

Reference:

Z.Nie, C.Perretta, P.Erickson, S.Margosiak, R.Almassy, J.Lu, A.Averill, K.M.Yager, S.Chu. Structure-Based Design, Synthesis, and Study of Pyrazolo[1,5-A][1,3,5]Triazine Derivatives As Potent Inhibitors of Protein Kinase CK2. Bioorg.Med.Chem.Lett. V. 17 4191 2007.
ISSN: ISSN 0960-894X
PubMed: 17540560
DOI: 10.1016/J.BMCL.2007.05.041

Page generated: Sat Jul 20 10:18:08 2024

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