Chlorine in PDB 2b54: Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305

All present enzymatic activity of Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305:
2.7.1.37;

The structure of Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305, PDB code: 2b54 was solved by C.-C.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.44 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.970, 73.160, 54.260, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305 (pdb code 2b54). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305, PDB code: 2b54:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305


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 (CKD2)Complexed with Din- 232305 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:39.5 occ:1.00 CL14 A:D05300 0.0 39.5 1.0 C14 A:D05300 1.8 37.7 1.0 C13 A:D05300 2.8 37.9 1.0 C15 A:D05300 2.8 37.7 1.0 HZ1 A:LYS129 3.4 20.0 1.0 CA A:GLY13 4.0 46.4 1.0 CE A:LYS129 4.0 30.4 1.0 H A:THR14 4.0 20.0 1.0 C12 A:D05300 4.1 37.3 1.0 NZ A:LYS129 4.1 35.8 1.0 C16 A:D05300 4.1 37.6 1.0 OG1 A:THR14 4.2 45.5 1.0 HG1 A:THR14 4.2 20.0 1.0 HZ2 A:LYS129 4.3 20.0 1.0 CB A:GLN131 4.3 23.9 1.0 O A:GLU12 4.4 48.9 1.0 OD1 A:ASN132 4.5 23.7 1.0 C11 A:D05300 4.7 37.8 1.0 C A:GLY13 4.7 46.0 1.0 HE22 A:GLN131 4.8 20.0 1.0 N A:THR14 4.8 45.3 1.0 O A:GLN131 4.8 22.9 1.0 CG A:GLN131 4.9 27.7 1.0 O A:HOH396 5.0 35.4 1.0

Chlorine binding site 2 out of 3 in the Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305


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 (CKD2)Complexed with Din- 232305 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:38.9 occ:1.00 CL16 A:D05300 0.0 38.9 1.0 C16 A:D05300 1.7 37.6 1.0 C11 A:D05300 2.7 37.8 1.0 C15 A:D05300 2.8 37.7 1.0 N1 A:D05300 2.9 36.8 1.0 N2 A:D05300 3.1 36.2 1.0 CB A:ALA144 3.4 11.5 1.0 O A:GLN131 3.5 22.9 1.0 CA A:ASN132 3.6 19.8 1.0 C5 A:D05300 3.6 34.7 1.0 CB A:ASN132 3.8 21.3 1.0 C3 A:D05300 3.9 34.2 1.0 C12 A:D05300 4.0 37.3 1.0 HZ1 A:LYS33 4.0 20.0 1.0 C14 A:D05300 4.1 37.7 1.0 CD1 A:LEU134 4.1 19.7 1.0 CD2 A:LEU134 4.1 20.9 1.0 HZ2 A:LYS33 4.1 20.0 1.0 NZ A:LYS33 4.1 29.9 1.0 C4 A:D05300 4.2 34.4 1.0 N6 A:D05300 4.3 33.8 1.0 H1 A:HOH306 4.4 20.0 1.0 C A:GLN131 4.4 21.0 1.0 OD2 A:ASP145 4.4 24.1 1.0 OD1 A:ASN132 4.4 23.7 1.0 C A:ASN132 4.5 21.2 1.0 HZ3 A:LYS33 4.5 20.0 1.0 C13 A:D05300 4.5 37.9 1.0 N A:ASN132 4.5 19.1 1.0 CG A:ASN132 4.6 24.0 1.0 C2 A:D05300 4.7 26.9 1.0 CG A:ASP145 4.7 24.1 1.0 CG A:LEU134 4.7 19.6 1.0 OD1 A:ASP145 4.7 22.3 1.0 CA A:ALA144 4.8 15.7 1.0 C1 A:D05300 4.8 31.1 1.0 O A:ASN132 4.8 20.9 1.0

Chlorine binding site 3 out of 3 in the Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Cyclin Dependent Kinase 2 (CKD2)Complexed with Din- 232305 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:39.7 occ:1.00 CL12 A:D05300 0.0 39.7 1.0 C12 A:D05300 1.7 37.3 1.0 C13 A:D05300 2.6 37.9 1.0 C11 A:D05300 2.7 37.8 1.0 N1 A:D05300 3.2 36.8 1.0 O A:ILE10 3.2 45.4 1.0 O A:GLY11 3.4 49.4 1.0 CG1 A:VAL18 3.4 15.5 1.0 CA A:GLY11 3.4 46.0 1.0 C A:GLY11 3.6 48.3 1.0 C A:ILE10 3.6 43.7 1.0 C5 A:D05300 3.6 34.7 1.0 N6 A:D05300 3.7 33.8 1.0 N A:GLY11 3.7 44.8 1.0 C14 A:D05300 4.0 37.7 1.0 C16 A:D05300 4.0 37.6 1.0 CG1 A:ILE10 4.0 38.4 1.0 N2 A:D05300 4.1 36.2 1.0 CG2 A:VAL18 4.1 20.7 1.0 H A:GLY11 4.2 20.0 1.0 CB A:VAL18 4.3 22.4 1.0 H A:GLU12 4.5 20.0 1.0 HZ1 A:LYS33 4.5 20.0 1.0 C15 A:D05300 4.5 37.7 1.0 H A:GLY13 4.6 20.0 1.0 N A:GLU12 4.7 49.5 1.0 CB A:ILE10 4.7 39.8 1.0 CA A:ILE10 4.7 41.1 1.0 C4 A:D05300 4.7 34.4 1.0 O A:VAL18 4.8 26.4 1.0 C7 A:D05300 4.8 32.7 1.0 CA A:GLY13 4.9 46.4 1.0 H A:VAL18 4.9 20.0 1.0 C3 A:D05300 4.9 34.2 1.0 O A:GLU12 5.0 48.9 1.0 C A:GLU12 5.0 48.7 1.0

J.A.Markwalder, M.R.Arnone, P.A.Benfield, M.Boisclair, C.R.Burton, C.-C.Chang, S.S.Cox, P.M.Czerniak, C.L.Dean, D.Dolenaik, R.Grafstrom, B.A.Harrison, R.F.Kaltenbach Iii, D.A.Nugiel, K.A.Rossi, S.R.Sherk, L.M.Sisk, P.Stouten, G.L.Trainor, P.Worland, S.P.Seitz. Synthesis and Biological Evaluation of 1-Aryl-4,5-Dihydro-1H-Pyraxolo[3,4-D]Pyrimidin-4- One Inhibitors of Cyclin Dependent Kinases J.Med.Chem. V. 47 5894 2004.
ISSN: ISSN 0022-2623
PubMed: 15537345
DOI: 10.1021/JM020455U