Chlorine in PDB 3unk: CDK2 in Complex with Inhibitor YL5-083

All present enzymatic activity of CDK2 in Complex with Inhibitor YL5-083:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor YL5-083, PDB code: 3unk was solved by J.-Y.Zhu, M.P.Martin, R.Alam, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.74 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.950, 72.020, 72.370, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 23.4

The binding sites of Chlorine atom in the CDK2 in Complex with Inhibitor YL5-083 (pdb code 3unk). 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 CDK2 in Complex with Inhibitor YL5-083, PDB code: 3unk:

Chlorine binding site 1 out of 1 in the CDK2 in Complex with Inhibitor YL5-083


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK2 in Complex with Inhibitor YL5-083 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl299 b:30.4 occ:1.00 CL2 A:0BY299 0.0 30.4 1.0 C21 A:0BY299 1.7 32.7 1.0 C20 A:0BY299 2.7 33.0 1.0 C16 A:0BY299 2.7 30.0 1.0 N04 A:0BY299 3.0 20.8 1.0 O A:GLN131 3.3 23.9 1.0 CA A:ASN132 3.6 20.8 1.0 CB A:ASN132 3.7 25.1 1.0 O A:HOH410 3.8 31.5 1.0 C19 A:0BY299 4.0 31.6 1.0 C17 A:0BY299 4.0 26.5 1.0 CD2 A:LEU134 4.0 17.6 1.0 C13 A:0BY299 4.1 21.4 1.0 C A:GLN131 4.1 20.6 1.0 CB A:ALA144 4.2 15.8 1.0 N A:ASN132 4.3 17.3 1.0 C A:ASN132 4.5 13.1 1.0 C18 A:0BY299 4.5 28.0 1.0 O A:HOH369 4.5 29.2 1.0 C14 A:0BY299 4.8 20.7 1.0 O A:ASN132 4.8 14.7 1.0 OD1 A:ASP145 4.8 38.0 1.0 CD1 A:LEU134 4.8 19.4 1.0 N02 A:0BY299 4.9 21.6 1.0 CG A:LEU134 5.0 17.1 1.0 CG2 A:VAL18 5.0 30.3 1.0

M.P.Martin, J.Y.Zhu, H.R.Lawrence, R.Pireddu, Y.Luo, R.Alam, S.Ozcan, S.M.Sebti, N.J.Lawrence, E.Schonbrunn. A Novel Mechanism By Which Small Molecule Inhibitors Induce the Dfg Flip in Aurora A. Acs Chem.Biol. V. 7 698 2012.
ISSN: ISSN 1554-8929
PubMed: 22248356
DOI: 10.1021/CB200508B