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Chlorine in PDB 4jik: X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain

Enzymatic activity of X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain

All present enzymatic activity of X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain:
2.7.11.1;

Protein crystallography data

The structure of X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain, PDB code: 4jik was solved by T.O.Fischmann, 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 P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.110, 65.900, 54.760, 90.00, 102.74, 90.00
R / Rfree (%) 21.1 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain (pdb code 4jik). 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 X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain, PDB code: 4jik:

Chlorine binding site 1 out of 1 in 4jik

Go back to Chlorine Binding Sites List in 4jik
Chlorine binding site 1 out of 1 in the X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Compound 22A (R)-2-(4-Chlorophenyl)-8- (Piperidin-3-Ylamino)Imidazo[1,2-C]Pyrimidine-5-Carboxamide Bound to Human CHK1 Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:40.2
occ:1.00
 CL A:1KO301 0.0 40.2 1.0
C21 A:1KO301 1.7 35.3 1.0
C20 A:1KO301 2.7 31.7 1.0
C22 A:1KO301 2.7 33.2 1.0
C19 A:1KO301 4.0 30.1 1.0
C23 A:1KO301 4.0 31.1 1.0
O A:SER88 4.3 31.0 1.0
C11 A:1KO301 4.5 28.9 1.0
CD2 A:LEU15 4.9 67.9 1.0
CA A:GLY90 5.0 23.3 1.0

Reference:

Z.Meng, J.P.Ciavarri, A.Mcriner, Y.Zhao, L.Zhao, P.A.Reddy, X.Zhang, T.O.Fischmann, C.Whitehurst, M.Arshad Siddiqui. Potency Switch Between CHK1 and MK2: Discovery of Imidazo[1,2-A]Pyrazine- and Imidazo[1,2-C]Pyrimidine-Based Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 2863 2013.
ISSN: ISSN 0960-894X
PubMed: 23587425
DOI: 10.1016/J.BMCL.2013.03.100
Page generated: Sun Jul 21 17:28:08 2024

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