Iodine in PDB 9esz: CDK2-Cyclin A in Complex with Fraglite 14

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 14:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 14, PDB code: 9esz was solved by I.Hope, M.P.Martin, M.J.Waring, M.E.M.Noble, J.A.Endicott, N.J.Tatum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.32 / 2.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.093, 133.704, 147.709, 90, 90, 90
R / Rfree (%)	21.2 / 21.3

The binding sites of Iodine atom in the CDK2-Cyclin A in Complex with Fraglite 14 (pdb code 9esz). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the CDK2-Cyclin A in Complex with Fraglite 14, PDB code: 9esz:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the CDK2-Cyclin A in Complex with Fraglite 14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of CDK2-Cyclin A in Complex with Fraglite 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:54.8 occ:0.50 I1 A:HGW601 0.0 54.8 0.5 C1 A:HGW601 2.1 30.4 0.5 N2 A:HGW601 2.2 35.2 0.5 C4 A:HGW601 2.9 34.9 0.5 C2 A:HGW601 3.0 26.9 0.5 C4 A:HGW601 3.1 25.5 0.5 C3 A:HGW601 3.2 32.1 0.5 O A:HOH790 3.8 62.0 1.0 CD1 A:ILE10 3.8 30.1 1.0 O A:ILE10 3.9 45.0 1.0 CG1 A:ILE10 4.0 31.1 1.0 C1 A:HGW601 4.2 33.9 0.5 N1 A:HGW601 4.3 26.3 0.5 CG1 A:VAL18 4.3 32.4 1.0 N2 A:HGW601 4.4 23.2 0.5 C A:ILE10 4.4 33.1 1.0 CB A:ILE10 4.4 31.1 1.0 N1 A:HGW601 4.5 30.8 0.5 CA A:GLY11 4.8 42.8 1.0 C3 A:HGW601 4.8 23.8 0.5 CB A:VAL18 4.8 30.6 1.0 C2 A:HGW601 4.8 30.8 0.5 N A:GLY11 4.9 35.9 1.0

Iodine binding site 2 out of 3 in the CDK2-Cyclin A in Complex with Fraglite 14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of CDK2-Cyclin A in Complex with Fraglite 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:39.5 occ:0.50 I1 A:HGW601 0.0 39.5 0.5 C1 A:HGW601 2.0 33.9 0.5 N1 A:HGW601 2.1 26.3 0.5 C2 A:HGW601 2.9 30.8 0.5 C2 A:HGW601 2.9 26.9 0.5 C4 A:HGW601 3.1 34.9 0.5 C3 A:HGW601 3.1 23.8 0.5 O A:HOH824 3.2 53.1 1.0 O A:HOH792 3.3 57.0 1.0 CG A:PHE80 3.5 24.2 1.0 CD2 A:PHE80 3.6 24.1 1.0 CD1 A:PHE80 3.9 25.2 1.0 CB A:PHE80 3.9 23.0 1.0 CE2 A:PHE80 3.9 27.4 1.0 N1 A:HGW601 4.1 30.8 0.5 CG1 A:VAL64 4.2 29.7 1.0 C1 A:HGW601 4.3 30.4 0.5 N2 A:HGW601 4.3 35.2 0.5 CE1 A:PHE80 4.3 27.6 1.0 CZ A:PHE80 4.3 25.6 1.0 N2 A:HGW601 4.4 23.2 0.5 CB A:ALA31 4.5 20.8 1.0 CD1 A:LEU134 4.6 27.3 1.0 C3 A:HGW601 4.6 32.1 0.5 CE A:LYS33 4.7 37.0 1.0 C4 A:HGW601 4.8 25.5 0.5 CB A:ALA144 4.9 24.2 1.0 O A:GLU81 5.0 22.7 1.0

Iodine binding site 3 out of 3 in the CDK2-Cyclin A in Complex with Fraglite 14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of CDK2-Cyclin A in Complex with Fraglite 14 within 5.0Å range: probe atom residue distance (Å) B Occ C:I501 b:43.2 occ:1.00 I1 C:HGW501 0.0 43.2 1.0 C1 C:HGW501 2.1 31.3 1.0 C2 C:HGW501 3.1 24.6 1.0 C4 C:HGW501 3.1 28.8 1.0 O C:HOH661 3.2 54.1 1.0 O C:HOH643 3.5 52.8 1.0 CG C:PHE80 3.6 23.4 1.0 CB C:PHE80 3.8 21.1 1.0 CD1 C:PHE80 3.8 23.6 1.0 CD2 C:PHE80 3.9 26.6 1.0 N1 C:HGW501 4.3 27.0 1.0 CB C:ALA31 4.3 16.4 1.0 N2 C:HGW501 4.4 32.6 1.0 CE1 C:PHE80 4.4 24.8 1.0 CD1 C:LEU134 4.4 31.7 1.0 CG2 C:VAL64 4.4 28.5 1.0 CE2 C:PHE80 4.4 30.0 1.0 CZ C:PHE80 4.7 26.4 1.0 C3 C:HGW501 4.8 28.9 1.0 CE C:LYS33 4.8 31.7 1.0 O C:GLU81 4.8 25.6 1.0

I.Hope, M.P.Martin, M.J.Waring, M.E.M.Noble, J.A.Endicott, N.J.Tatum. Crystallographic Fragment Screening of CDK2-Cyclin A: Fraglites Map Sites of Protein-Protein Interaction To Be Published.