Iodine in PDB 9et1: CDK2-Cyclin A in Complex with Fraglite 12

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 12:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 12, PDB code: 9et1 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)	73.74 / 2.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.971, 133.287, 147.26, 90, 90, 90
R / Rfree (%)	22.1 / 22.8

The binding sites of Iodine atom in the CDK2-Cyclin A in Complex with Fraglite 12 (pdb code 9et1). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the CDK2-Cyclin A in Complex with Fraglite 12, PDB code: 9et1:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:83.5 occ:0.80 I1 A:IJL301 0.0 83.5 0.8 C5 A:IJL301 2.1 72.3 0.8 C4 A:IJL301 3.1 65.8 0.8 C6 A:IJL301 3.1 66.9 0.8 CE A:LYS237 3.8 41.7 1.0 OG A:SER239 3.9 19.6 1.0 CD1 A:PHE240 4.2 19.6 1.0 CZ A:PHE213 4.2 15.1 1.0 CE1 A:PHE240 4.3 20.0 1.0 C3 A:IJL301 4.4 63.5 0.8 C7 A:IJL301 4.4 60.8 0.8 CD A:LYS237 4.7 36.6 1.0 C2 A:IJL301 4.9 64.3 0.8 CE2 A:PHE213 4.9 16.4 1.0 CB A:SER239 4.9 17.5 1.0 NZ A:LYS237 5.0 48.2 1.0

Iodine binding site 2 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:92.2 occ:0.50 I1 A:IJL302 0.0 92.2 0.5 C1 A:IJL302 0.3 166.4 0.5 O1 A:IJL302 1.3 175.7 0.5 N1 A:IJL302 1.4 168.9 0.5 C2 A:IJL302 1.5 151.6 0.5 C5 A:IJL302 2.1 54.3 0.5 C7 A:IJL302 2.4 133.6 0.5 C3 A:IJL302 2.6 141.7 0.5 C4 A:IJL302 3.0 43.5 0.5 C6 A:IJL302 3.1 43.4 0.5 C6 A:IJL302 3.7 113.1 0.5 CA A:GLY11 3.8 43.1 1.0 C4 A:IJL302 3.8 125.4 0.5 C5 A:IJL302 4.2 113.1 0.5 O A:ILE10 4.3 34.3 1.0 C3 A:IJL302 4.3 37.9 0.5 CG2 A:VAL18 4.4 26.9 1.0 C7 A:IJL302 4.4 34.1 0.5 C A:GLY11 4.4 49.5 1.0 N A:GLU12 4.4 57.4 1.0 N A:GLY11 4.5 33.0 1.0 CB A:VAL18 4.6 26.6 1.0 C A:ILE10 4.7 30.0 1.0 CG1 A:VAL18 4.8 26.7 1.0 C2 A:IJL302 4.9 31.1 0.5

Iodine binding site 3 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:101.5 occ:0.50 I1 A:IJL302 0.0 101.5 0.5 C5 A:IJL302 2.1 113.1 0.5 C3 A:IJL302 2.7 37.9 0.5 C6 A:IJL302 3.0 113.1 0.5 C4 A:IJL302 3.0 125.4 0.5 N1 A:IJL302 3.2 22.4 0.5 C4 A:IJL302 3.4 43.5 0.5 CG A:PHE80 3.5 21.6 1.0 CD1 A:PHE80 3.5 21.3 1.0 C2 A:IJL302 3.7 31.1 0.5 CD2 A:PHE80 3.8 22.0 1.0 CE1 A:PHE80 3.9 22.3 1.0 C1 A:IJL302 3.9 26.0 0.5 CB A:PHE80 3.9 20.4 1.0 CE2 A:PHE80 4.1 22.3 1.0 CZ A:PHE80 4.1 19.8 1.0 C7 A:IJL302 4.3 133.6 0.5 C3 A:IJL302 4.3 141.7 0.5 CG2 A:VAL64 4.4 28.2 1.0 CE A:LYS33 4.6 50.6 1.0 CD1 A:LEU134 4.6 18.9 1.0 CB A:ALA31 4.8 18.8 1.0 C5 A:IJL302 4.8 54.3 0.5 C2 A:IJL302 4.8 151.6 0.5 NZ A:LYS33 5.0 46.0 1.0

Iodine binding site 4 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 12


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of CDK2-Cyclin A in Complex with Fraglite 12 within 5.0Å range: probe atom residue distance (Å) B Occ C:I301 b:121.7 occ:1.00 I1 C:IJL301 0.0 121.7 1.0 C5 C:IJL301 2.1 82.6 1.0 C6 C:IJL301 3.1 65.8 1.0 O C:HOH430 3.1 39.6 1.0 C4 C:IJL301 3.1 60.3 1.0 CG C:PHE80 3.6 18.1 1.0 O C:HOH425 3.7 52.0 1.0 CD2 C:PHE80 3.7 18.5 1.0 CD1 C:PHE80 4.0 19.5 1.0 CB C:PHE80 4.0 16.7 1.0 CE2 C:PHE80 4.1 18.4 1.0 CB C:ALA31 4.3 15.9 1.0 C7 C:IJL301 4.4 64.0 1.0 CE1 C:PHE80 4.4 18.8 1.0 C3 C:IJL301 4.4 53.7 1.0 CZ C:PHE80 4.4 18.5 1.0 CE C:LYS33 4.7 47.8 1.0 CD1 C:LEU134 4.8 26.8 1.0 C2 C:IJL301 4.9 70.9 1.0 CG1 C:VAL18 4.9 33.0 1.0 CG2 C:VAL64 5.0 21.4 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.