Chlorine in PDB 2iw6: Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor

All present enzymatic activity of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor:
2.7.1.37;

The structure of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor, PDB code: 2iw6 was solved by D.J.Pratt, J.Bentley, P.Jewsbury, F.T.Boyle, J.A.Endicott, M.E.M.Noble, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 2.3
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.777, 134.557, 148.265, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 28.7

The structure of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor (pdb code 2iw6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor, PDB code: 2iw6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1296 b:49.6 occ:1.00 CL1 A:QQ21296 0.0 49.6 1.0 C13 A:QQ21296 1.8 46.6 1.0 C12 A:QQ21296 2.7 46.8 1.0 C8 A:QQ21296 2.8 46.5 1.0 CB A:ALA144 3.1 33.1 1.0 N7 A:QQ21296 3.2 43.7 1.0 C17 A:QQ21296 3.4 49.1 1.0 N18 A:QQ21296 3.6 45.1 1.0 CD2 A:LEU134 3.7 30.3 1.0 C3 A:QQ21296 3.7 39.7 1.0 CD1 A:LEU134 3.7 32.4 1.0 C16 A:QQ21296 3.8 44.1 1.0 N A:ASP145 3.9 34.1 1.0 CG A:LEU134 4.0 32.6 1.0 C11 A:QQ21296 4.0 46.8 1.0 C9 A:QQ21296 4.1 46.5 1.0 C A:ALA144 4.2 33.4 1.0 CA A:ALA144 4.2 33.2 1.0 C4 A:QQ21296 4.2 40.7 1.0 CB A:ASP145 4.3 34.9 1.0 N2 A:QQ21296 4.4 38.3 1.0 CA A:ASN132 4.5 33.7 1.0 O A:GLN131 4.5 34.0 1.0 C10 A:QQ21296 4.5 47.3 1.0 O A:ASN132 4.5 33.1 1.0 OD1 A:ASN132 4.6 37.5 1.0 CA A:ASP145 4.6 34.0 1.0 C A:ASN132 4.7 32.6 1.0

Chlorine binding site 2 out of 2 in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1296 b:51.9 occ:1.00 CL1 C:QQ21296 0.0 51.9 1.0 C13 C:QQ21296 1.8 49.5 1.0 C12 C:QQ21296 2.7 48.4 1.0 C8 C:QQ21296 2.8 47.1 1.0 N7 C:QQ21296 3.1 44.3 1.0 CB C:ALA144 3.2 33.0 1.0 C17 C:QQ21296 3.3 45.5 1.0 N18 C:QQ21296 3.5 43.8 1.0 C16 C:QQ21296 3.7 45.8 1.0 C3 C:QQ21296 3.7 41.5 1.0 N C:ASP145 3.8 34.4 1.0 CD1 C:LEU134 3.9 32.2 1.0 CD2 C:LEU134 4.0 33.1 1.0 C11 C:QQ21296 4.0 47.7 1.0 CB C:ASP145 4.1 35.3 1.0 C9 C:QQ21296 4.1 48.7 1.0 CG C:LEU134 4.1 30.5 1.0 C C:ALA144 4.1 34.1 1.0 N2 C:QQ21296 4.3 40.1 1.0 CA C:ALA144 4.3 33.4 1.0 CA C:ASN132 4.3 33.1 1.0 C4 C:QQ21296 4.4 40.9 1.0 CA C:ASP145 4.4 34.7 1.0 O C:GLN131 4.4 33.6 1.0 C10 C:QQ21296 4.6 48.9 1.0 C C:ASN132 4.7 33.0 1.0 O C:ASN132 4.7 33.5 1.0 OD1 C:ASN132 4.8 29.3 1.0 O C:ALA144 4.8 34.1 1.0 CG C:ASP145 4.9 37.5 1.0

D.J.Pratt, J.Bentley, P.Jewsbury, F.T.Boyle, J.A.Endicott, M.E.M.Noble. Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity. J.Med.Chem. V. 49 5470 2006.
ISSN: ISSN 0022-2623
PubMed: 16942020
DOI: 10.1021/JM060216X