Chlorine in PDB 2r3p: Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor

All present enzymatic activity of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor:
2.7.11.22;

The structure of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor, PDB code: 2r3p was solved by T.O.Fischmann, A.W.Hruza, V.M.Madison, J.S.Duca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.70 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.250, 71.290, 71.930, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.6

The binding sites of Chlorine atom in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor (pdb code 2r3p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor, PDB code: 2r3p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with 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 Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:31.5 occ:0.50 CL27 A:3SC501 0.0 31.5 0.5 C23 A:3SC501 1.5 22.8 0.5 C19 A:3SC501 1.7 31.8 0.5 C22 A:3SC501 2.3 21.9 0.5 C11 A:3SC501 2.6 22.7 0.5 C20 A:3SC501 2.7 32.3 0.5 C11 A:3SC501 2.7 30.1 0.5 C07 A:3SC501 3.0 22.5 0.5 C07 A:3SC501 3.0 27.9 0.5 N06 A:3SC501 3.0 23.1 0.5 N06 A:3SC501 3.1 27.4 0.5 CL28 A:3SC501 3.2 33.6 0.5 CB A:ASN132 3.5 19.7 1.0 CB A:ALA144 3.6 21.1 1.0 CA A:ASN132 3.6 18.1 1.0 C21 A:3SC501 3.6 22.5 0.5 O A:GLN131 3.7 21.7 1.0 C19 A:3SC501 3.8 23.7 0.5 OD2 A:ASP145 3.8 39.4 1.0 C21 A:3SC501 4.0 31.5 0.5 N26 A:3SC501 4.0 36.6 0.5 C23 A:3SC501 4.0 30.9 0.5 N26 A:3SC501 4.0 37.1 0.5 C08 A:3SC501 4.1 21.8 0.5 C08 A:3SC501 4.1 26.6 0.5 C02 A:3SC501 4.1 24.2 0.5 C02 A:3SC501 4.1 27.5 0.5 CG A:ASP145 4.1 34.2 1.0 C20 A:3SC501 4.2 23.6 0.5 OD1 A:ASP145 4.2 33.0 1.0 C25 A:3SC501 4.3 35.5 0.5 C25 A:3SC501 4.4 36.3 0.5 O A:HOH1193 4.4 40.3 1.0 C A:GLN131 4.4 22.9 1.0 N A:ASN132 4.5 18.0 1.0 CD2 A:LEU134 4.5 22.9 1.0 C22 A:3SC501 4.5 31.3 0.5 C A:ASN132 4.6 20.9 1.0 CD1 A:LEU134 4.6 23.4 1.0 O A:HOH1188 4.6 24.1 1.0 O A:HOH1183 4.6 37.0 1.0 O A:ASN132 4.7 20.0 1.0 CG A:LEU134 4.8 22.4 1.0 CA A:ALA144 4.9 20.2 1.0 C09 A:3SC501 4.9 26.6 0.5 C09 A:3SC501 4.9 23.0 0.5 N03 A:3SC501 4.9 26.2 0.5 N03 A:3SC501 4.9 22.8 0.5 CG A:ASN132 4.9 31.2 1.0 C A:ALA144 4.9 24.9 1.0 C01 A:3SC501 4.9 26.9 0.5 C01 A:3SC501 4.9 29.4 0.5

Chlorine binding site 2 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with 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 Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:24.4 occ:0.50 CL27 A:3SC501 0.0 24.4 0.5 C23 A:3SC501 1.5 30.9 0.5 C19 A:3SC501 1.7 23.7 0.5 C22 A:3SC501 2.3 31.3 0.5 C11 A:3SC501 2.6 30.1 0.5 C20 A:3SC501 2.7 23.6 0.5 C11 A:3SC501 2.7 22.7 0.5 C07 A:3SC501 3.0 27.9 0.5 C07 A:3SC501 3.1 22.5 0.5 CL28 A:3SC501 3.1 25.7 0.5 C08 A:3SC501 3.2 26.6 0.5 C08 A:3SC501 3.2 21.8 0.5 O A:ILE10 3.4 37.9 1.0 C21 A:3SC501 3.7 31.5 0.5 C A:ILE10 3.8 36.5 1.0 CG1 A:ILE10 3.8 32.4 1.0 CB A:VAL18 3.8 29.5 1.0 C19 A:3SC501 3.8 31.8 0.5 O A:HOH1190 3.9 41.2 1.0 CG1 A:VAL18 3.9 29.2 1.0 CD1 A:ILE10 3.9 31.2 1.0 CA A:GLY11 3.9 33.6 1.0 C21 A:3SC501 4.0 22.5 0.5 O A:HOH1188 4.0 24.1 1.0 C23 A:3SC501 4.0 22.8 0.5 N A:GLY11 4.0 33.5 1.0 N06 A:3SC501 4.0 27.4 0.5 N06 A:3SC501 4.0 23.1 0.5 O A:HOH1184 4.0 46.5 1.0 CG2 A:VAL18 4.1 29.2 1.0 C20 A:3SC501 4.2 32.3 0.5 C09 A:3SC501 4.3 26.6 0.5 C09 A:3SC501 4.3 23.0 0.5 CB A:ILE10 4.3 32.8 1.0 C22 A:3SC501 4.5 21.9 0.5 C18 A:3SC501 4.5 29.4 1.0 C A:GLY11 4.6 38.4 1.0 CA A:ILE10 4.6 30.8 1.0 C17 A:3SC501 4.8 29.2 0.5 C17 A:3SC501 4.8 29.4 0.5 C02 A:3SC501 4.9 27.5 0.5 C02 A:3SC501 4.9 24.2 0.5 O A:GLY11 5.0 37.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:33.6 occ:0.50 CL28 A:3SC501 0.0 33.6 0.5 C22 A:3SC501 1.6 21.9 0.5 C20 A:3SC501 1.7 32.3 0.5 C21 A:3SC501 2.2 22.5 0.5 C21 A:3SC501 2.7 31.5 0.5 C19 A:3SC501 2.8 31.8 0.5 C23 A:3SC501 2.8 22.8 0.5 O A:HOH1183 2.9 37.0 1.0 CL27 A:3SC501 3.2 31.5 0.5 C20 A:3SC501 3.6 23.6 0.5 CB A:ASN132 3.7 19.7 1.0 O A:HOH1193 3.7 40.3 1.0 OD2 A:ASP145 3.9 39.4 1.0 CG A:GLN131 3.9 38.2 1.0 CD A:GLN131 4.0 54.2 1.0 C22 A:3SC501 4.0 31.3 0.5 C11 A:3SC501 4.0 22.7 0.5 C11 A:3SC501 4.0 30.1 0.5 O A:GLN131 4.1 21.7 1.0 C A:GLN131 4.2 22.9 1.0 OE1 A:GLN131 4.3 48.9 1.0 CE A:LYS129 4.3 30.4 1.0 ND2 A:ASN132 4.3 24.6 1.0 C19 A:3SC501 4.3 23.7 0.5 CA A:ASN132 4.3 18.1 1.0 N A:ASN132 4.3 18.0 1.0 CB A:GLN131 4.3 23.0 1.0 NE2 A:GLN131 4.3 44.3 1.0 CG A:ASN132 4.5 31.2 1.0 C23 A:3SC501 4.5 30.9 0.5 CL28 A:3SC501 4.8 25.7 0.5 CG A:ASP145 4.9 34.2 1.0 CA A:GLN131 4.9 21.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:25.7 occ:0.50 CL28 A:3SC501 0.0 25.7 0.5 C22 A:3SC501 1.5 31.3 0.5 C20 A:3SC501 1.7 23.6 0.5 C21 A:3SC501 2.2 31.5 0.5 C21 A:3SC501 2.6 22.5 0.5 C19 A:3SC501 2.7 23.7 0.5 C23 A:3SC501 2.7 30.9 0.5 CL27 A:3SC501 3.1 24.4 0.5 NE2 A:GLN131 3.2 44.3 1.0 O A:HOH1190 3.3 41.2 1.0 N A:GLU12 3.4 36.1 1.0 O A:HOH1187 3.5 43.2 1.0 O A:GLU12 3.5 40.4 1.0 C20 A:3SC501 3.5 32.3 0.5 C A:GLU12 3.6 40.5 1.0 CA A:GLY11 3.6 33.6 1.0 O A:HOH1184 3.7 46.5 1.0 C A:GLY11 3.7 38.4 1.0 N A:GLY13 3.9 37.4 1.0 C11 A:3SC501 3.9 30.1 0.5 C22 A:3SC501 3.9 21.9 0.5 C11 A:3SC501 4.0 22.7 0.5 CA A:GLY13 4.1 36.8 1.0 CA A:GLU12 4.2 36.2 1.0 C19 A:3SC501 4.2 31.8 0.5 CD A:GLN131 4.3 54.2 1.0 C23 A:3SC501 4.5 22.8 0.5 CG2 A:VAL18 4.5 29.2 1.0 O A:GLY11 4.5 37.9 1.0 N A:GLY11 4.7 33.5 1.0 O A:ILE10 4.7 37.9 1.0 CL28 A:3SC501 4.8 33.6 0.5 CG A:GLN131 4.8 38.2 1.0 O A:HOH1188 4.8 24.1 1.0

T.O.Fischmann, A.Hruza, J.S.Duca, L.Ramanathan, T.Mayhood, W.T.Windsor, H.V.Le, T.J.Guzi, M.P.Dwyer, K.Paruch, R.J.Doll, E.Lees, D.Parry, W.Seghezzi, V.Madison. Structure-Guided Discovery of Cyclin-Dependent Kinase Inhibitors. Biopolymers V. 89 372 2008.
ISSN: ISSN 0006-3525
PubMed: 17937404
DOI: 10.1002/BIP.20868