Chlorine in PDB 1ykr: Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor

All present enzymatic activity of Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor:
2.7.1.37;

The structure of Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor, PDB code: 1ykr was solved by C.Hamdouchi, B.Zhong, J.Mendoza, C.Jaramillo, F.Zhang, H.B.Brooks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.250, 71.393, 71.418, 90.00, 90.00, 90.00
R / Rfree (%)	25.5 / 27.1

The binding sites of Chlorine atom in the Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor (pdb code 1ykr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor, PDB code: 1ykr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor


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 CDK2 with An Aminoimidazo Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl299 b:30.7 occ:1.00 CL2 A:628299 0.0 30.7 1.0 C25 A:628299 1.4 32.9 1.0 C26 A:628299 2.4 32.5 1.0 C24 A:628299 2.5 33.2 1.0 C23 A:628299 3.0 33.8 1.0 CB A:ALA144 3.2 22.7 1.0 C1 A:628299 3.4 34.1 1.0 C2 A:628299 3.5 34.6 1.0 C27 A:628299 3.7 32.3 1.0 C29 A:628299 3.8 35.1 1.0 O33 A:628299 3.8 33.9 1.0 O A:GLN131 4.0 20.1 1.0 CA A:ASN132 4.0 20.9 1.0 OD1 A:ASP145 4.2 41.1 1.0 OD1 A:ASN132 4.2 32.1 1.0 C28 A:628299 4.2 34.0 1.0 CD2 A:LEU134 4.4 19.6 1.0 C A:ALA144 4.4 26.6 1.0 CD1 A:LEU134 4.4 21.8 1.0 CA A:ALA144 4.4 23.8 1.0 N3 A:628299 4.4 35.8 1.0 CG A:ASP145 4.4 38.8 1.0 C6 A:628299 4.4 34.2 1.0 C A:ASN132 4.5 18.6 1.0 O A:ASN132 4.5 19.7 1.0 CG A:LEU134 4.5 18.3 1.0 CB A:ASN132 4.6 23.8 1.0 O A:ALA144 4.7 25.2 1.0 N A:ASP145 4.7 30.6 1.0 CB A:ASP145 4.7 36.6 1.0 CG A:ASN132 4.7 27.6 1.0 C A:GLN131 4.8 19.2 1.0 N A:ASN132 4.9 18.9 1.0 CL1 A:628299 5.0 37.4 1.0 OD2 A:ASP145 5.0 38.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CDK2 with An Aminoimidazo Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl299 b:37.4 occ:1.00 CL1 A:628299 0.0 37.4 1.0 C29 A:628299 1.4 35.1 1.0 C28 A:628299 2.4 34.0 1.0 C24 A:628299 2.5 33.2 1.0 C23 A:628299 3.0 33.8 1.0 O33 A:628299 3.3 33.9 1.0 OD1 A:ASP145 3.3 41.1 1.0 CB A:LYS33 3.6 39.2 1.0 CG A:LYS33 3.6 41.4 1.0 CD A:LYS33 3.7 43.5 1.0 C27 A:628299 3.7 32.3 1.0 C25 A:628299 3.8 32.9 1.0 CG2 A:VAL18 3.9 46.1 1.0 C1 A:628299 3.9 34.1 1.0 NZ A:LYS33 4.1 44.4 1.0 CG A:ASP145 4.2 38.8 1.0 CE2 A:PHE80 4.2 21.8 1.0 C26 A:628299 4.2 32.5 1.0 CD2 A:PHE80 4.2 23.5 1.0 C2 A:628299 4.3 34.6 1.0 CG1 A:VAL18 4.3 45.6 1.0 OD2 A:ASP145 4.4 38.2 1.0 CE A:LYS33 4.5 44.6 1.0 CA A:LYS33 4.7 38.5 1.0 CB A:VAL18 4.8 45.4 1.0 CL2 A:628299 5.0 30.7 1.0

C.Hamdouchi, B.Zhong, J.Mendoza, E.Collins, C.Jaramillo, J.E.De Diego, D.Robertson, C.D.Spencer, B.D.Anderson, S.A.Watkins, F.Zhang, H.B.Brooks. Structure-Based Design of A New Class of Highly Selective Aminoimidazo[1,2-A]Pyridine-Based Inhibitors of Cyclin Dependent Kinases Bioorg.Med.Chem.Lett. V. 15 1943 2005.
ISSN: ISSN 0960-894X
PubMed: 15780638
DOI: 10.1016/J.BMCL.2005.01.052