Chlorine in PDB 2i40: CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor

All present enzymatic activity of CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor:
2.7.11.22;

The structure of CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor, PDB code: 2i40 was solved by L.M.Shewchuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	160.13 / 2.80
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	184.882, 184.882, 213.000, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 22.2

The binding sites of Chlorine atom in the CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor (pdb code 2i40). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor, PDB code: 2i40:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:95.5 occ:1.00 CL2 A:BLZ301 0.0 95.5 1.0 C20 A:BLZ301 1.5 95.7 1.0 C19 A:BLZ301 2.4 95.9 1.0 C15 A:BLZ301 2.5 95.7 1.0 C13 A:BLZ301 3.0 95.3 1.0 C14 A:BLZ301 3.6 95.3 1.0 C31 A:BLZ301 3.6 93.9 1.0 OH A:TYR15 3.6 68.4 1.0 C18 A:BLZ301 3.7 95.7 1.0 C16 A:BLZ301 3.8 95.6 1.0 CG2 A:VAL18 3.8 63.9 1.0 CA A:GLY11 4.2 70.5 1.0 C17 A:BLZ301 4.3 95.6 1.0 CB A:VAL18 4.3 63.8 1.0 O12 A:BLZ301 4.3 93.9 1.0 C10 A:BLZ301 4.5 92.9 1.0 CZ A:TYR15 4.6 68.7 1.0 CG1 A:VAL18 4.7 63.4 1.0 C11 A:BLZ301 4.7 92.6 1.0 C28 A:BLZ301 4.8 93.9 1.0 O A:ILE10 4.8 70.0 1.0 C A:GLY11 4.8 70.7 1.0 O30 A:BLZ301 4.9 94.1 1.0 N A:GLY11 5.0 70.1 1.0

Chlorine binding site 2 out of 2 in the CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CDK2/Cyclin A Complexed with A Thiophene Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:95.7 occ:1.00 CL2 C:BLZ401 0.0 95.7 1.0 C20 C:BLZ401 1.5 96.0 1.0 C19 C:BLZ401 2.5 96.1 1.0 C15 C:BLZ401 2.5 96.0 1.0 C13 C:BLZ401 2.9 95.9 1.0 C14 C:BLZ401 3.5 96.0 1.0 C31 C:BLZ401 3.6 95.1 1.0 OH C:TYR15 3.6 68.2 1.0 C18 C:BLZ401 3.7 96.1 1.0 C16 C:BLZ401 3.8 95.9 1.0 CG2 C:VAL18 4.0 63.8 1.0 C17 C:BLZ401 4.3 96.1 1.0 O12 C:BLZ401 4.3 95.1 1.0 C10 C:BLZ401 4.3 94.1 1.0 CB C:VAL18 4.5 64.0 1.0 CA C:GLY11 4.5 70.8 1.0 C11 C:BLZ401 4.7 93.9 1.0 C28 C:BLZ401 4.7 95.0 1.0 CZ C:TYR15 4.7 68.0 1.0 CG1 C:VAL18 4.8 63.7 1.0 C C:GLY11 4.8 71.0 1.0 O30 C:BLZ401 4.9 95.2 1.0

P.Bamborough, J.A.Christopher, G.J.Cutler, M.C.Dickson, G.W.Mellor, J.V.Morey, C.B.Patel, L.M.Shewchuk. 5-(1H-Benzimidazol-1-Yl)-3-Alkoxy-2-Thiophenecarbonitriles As Potent, Selective, Inhibitors of Ikk-Epsilon Kinase Bioorg.Med.Chem.Lett. V. 16 6236 2006.
ISSN: ISSN 0960-894X
PubMed: 16997559
DOI: 10.1016/J.BMCL.2006.09.018