Chlorine in PDB 1pxi: Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine

The structure of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine, PDB code: 1pxi was solved by S.Y.Wu, I.Mcnae, G.Kontopidis, S.J.Mcclue, C.Mcinnes, K.J.Stewart, S.Wang, D.I.Zheleva, H.Marriage, D.P.Lane, P.Taylor, P.M.Fischer, M.D.Walkinshaw, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.89 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.499, 71.404, 72.356, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 25.1

The binding sites of Chlorine atom in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine (pdb code 1pxi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine, PDB code: 1pxi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:13.6 occ:0.73 CL7A A:CK1500 0.0 13.6 0.7 C3A A:CK1500 1.7 17.7 0.7 C4A A:CK1500 2.7 17.1 0.7 S2A A:CK1500 3.0 23.0 0.7 O A:HOH508 3.1 38.2 0.3 O A:GLU12 3.6 32.4 1.0 C A:GLU12 3.7 32.0 1.0 C A:GLY11 3.7 34.5 1.0 N A:GLU12 3.8 34.8 1.0 CA A:GLY11 3.8 36.0 1.0 C5A A:CK1500 3.9 16.9 0.7 C1A A:CK1500 4.0 18.0 0.7 N A:GLY13 4.0 30.4 1.0 CG2 A:VAL18 4.0 19.0 1.0 CA A:GLY13 4.1 28.4 1.0 CB A:VAL18 4.2 20.8 1.0 N A:GLY11 4.2 35.8 1.0 O A:GLY11 4.3 33.4 1.0 O A:HOH709 4.4 29.6 1.0 CA A:GLU12 4.4 33.9 1.0 O A:HOH507 4.7 47.6 0.3 CG2 A:ILE10 4.8 37.9 1.0 O A:HOH687 4.8 41.5 1.0 CG1 A:VAL18 4.8 16.4 1.0 C A:ILE10 4.8 36.9 1.0 O A:HOH509 4.9 35.3 0.3

Chlorine binding site 2 out of 2 in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2- Ylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:13.5 occ:0.73 CL6A A:CK1500 0.0 13.5 0.7 O A:HOH509 1.2 35.3 0.3 O A:HOH506 1.5 45.1 0.3 C1A A:CK1500 1.6 18.0 0.7 C5A A:CK1500 2.6 16.9 0.7 S2A A:CK1500 2.8 23.0 0.7 C4 A:CK1500 3.2 16.0 0.7 NZ A:LYS33 3.3 23.0 1.0 N3 A:CK1500 3.3 15.3 0.7 O A:HOH508 3.3 38.2 0.3 CB A:ALA144 3.5 9.8 1.0 O A:HOH507 3.6 47.6 0.3 C4A A:CK1500 3.8 17.1 0.7 O A:GLN131 3.8 18.6 1.0 CA A:ASN132 3.8 15.7 1.0 C3A A:CK1500 3.9 17.7 0.7 O A:HOH503 3.9 49.2 0.3 CB A:ASN132 3.9 15.1 1.0 OD2 A:ASP145 4.1 23.5 1.0 CD2 A:LEU134 4.2 18.7 1.0 O A:HOH715 4.4 29.0 1.0 CD1 A:LEU134 4.4 18.9 1.0 C5 A:CK1500 4.5 15.0 0.7 C2 A:CK1500 4.5 12.8 0.7 CG A:ASP145 4.5 20.9 1.0 O A:HOH709 4.5 29.6 1.0 CE A:LYS33 4.5 22.6 1.0 OD1 A:ASP145 4.6 22.9 1.0 CG A:LEU134 4.6 17.6 1.0 C A:GLN131 4.6 17.3 1.0 C A:ASN132 4.7 14.8 1.0 N A:ASN132 4.7 16.4 1.0 O A:HOH589 4.8 33.5 1.0 CA A:ALA144 4.9 11.0 1.0 O A:ASN132 4.9 13.6 1.0 O A:HOH606 4.9 24.3 1.0

S.Y.Wu, I.Mcnae, G.Kontopidis, S.J.Mcclue, C.Mcinnes, K.J.Stewart, S.Wang, D.I.Zheleva, H.Marriage, D.P.Lane, P.Taylor, P.M.Fischer, M.D.Walkinshaw. Discovery of A Novel Family of Cdk Inhibitors with the Program Lidaeus: Structural Basis For Ligand-Induced Disordering of the Activation Loop Structure V. 11 399 2003.
ISSN: ISSN 0969-2126
PubMed: 12679018
DOI: 10.1016/S0969-2126(03)00060-1