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Chlorine in PDB 3pe1: Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945

Enzymatic activity of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945, PDB code: 3pe1 was solved by R.Battistutta, E.Papinutto, G.Lolli, F.Pierre, M.Haddach, D.M.Ryckman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.20 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.478, 46.087, 63.493, 90.00, 111.59, 90.00
R / Rfree (%) 16 / 20.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945 (pdb code 3pe1). 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 Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945, PDB code: 3pe1:

Chlorine binding site 1 out of 1 in 3pe1

Go back to Chlorine Binding Sites List in 3pe1
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Protein Kinase CK2 Alpha Subunit in Complex with the Inhibitor Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl338

b:25.0
occ:1.00
 CL22 A:3NG338 0.0 25.0 1.0
C18 A:3NG338 1.7 21.6 1.0
C19 A:3NG338 2.7 20.4 1.0
C17 A:3NG338 2.7 20.3 1.0
C A:GLY46 3.6 22.4 1.0
CG2 A:VAL53 3.6 19.0 1.0
CA A:GLY46 3.7 27.1 1.0
O A:HOH631 3.7 38.1 1.0
CB A:VAL53 3.8 21.6 1.0
O A:GLY46 3.8 22.7 1.0
N A:ARG47 3.9 25.5 1.0
O A:HOH467 3.9 31.2 1.0
C20 A:3NG338 4.0 20.1 1.0
N A:GLY46 4.0 21.9 1.0
C16 A:3NG338 4.0 18.6 1.0
CA A:ARG47 4.3 38.4 1.0
C21 A:3NG338 4.5 19.4 1.0
O A:HOH668 4.5 39.6 1.0
C A:ARG47 4.6 48.4 1.0
O A:HOH427 4.6 17.6 1.0
C A:LEU45 4.6 26.9 1.0
CG1 A:VAL53 4.7 21.7 1.0
N A:VAL53 4.7 21.3 1.0
NE2 A:HIS160 4.8 19.8 1.0
CA A:VAL53 4.8 14.7 1.0
O A:LEU45 4.9 27.9 1.0
CE1 A:HIS160 4.9 25.6 1.0
O A:ARG47 4.9 63.2 1.0

Reference:

R.Battistutta, G.Cozza, F.Pierre, E.Papinutto, G.Lolli, S.Sarno, S.E.O'brien, A.Siddiqui-Jain, M.Haddach, K.Anderes, D.M.Ryckman, F.Meggio, L.A.Pinna. Unprecedented Selectivity and Structural Determinants of A New Class of Protein Kinase CK2 Inhibitors in Clinical Trials For the Treatment of Cancer. Biochemistry V. 50 8478 2011.
ISSN: ISSN 0006-2960
PubMed: 21870818
DOI: 10.1021/BI2008382
Page generated: Fri Jul 11 09:03:54 2025

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