Iodine in PDB 6q4a: CDK2 in Complex with FRAGLITE14

The structure of CDK2 in Complex with FRAGLITE14, PDB code: 6q4a was solved by D.J.Wood, M.P.Martin, M.E.M.Noble, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.18 / 1.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.314, 72.378, 72.380, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22

The binding sites of Iodine atom in the CDK2 in Complex with FRAGLITE14 (pdb code 6q4a). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the CDK2 in Complex with FRAGLITE14, PDB code: 6q4a:

Iodine binding site 1 out of 1 in the CDK2 in Complex with FRAGLITE14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of CDK2 in Complex with FRAGLITE14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:29.8 occ:1.00 I1 A:HGW301 0.0 29.8 1.0 C1 A:HGW301 2.1 27.7 1.0 O A:HOH505 2.9 25.0 1.0 C2 A:HGW301 3.1 28.8 1.0 C4 A:HGW301 3.1 25.2 1.0 O A:HOH563 3.3 39.2 1.0 CE A:LYS33 3.3 29.8 1.0 NZ A:LYS33 3.4 30.6 1.0 CG A:PHE80 4.0 14.7 1.0 CD1 A:LEU134 4.0 17.9 1.0 CB A:PHE80 4.0 12.5 1.0 CB A:ALA144 4.0 15.7 1.0 CD2 A:PHE80 4.1 15.0 1.0 CG1 A:VAL64 4.2 11.9 1.0 N1 A:HGW301 4.4 33.2 1.0 N2 A:HGW301 4.4 18.8 1.0 OD1 A:ASP145 4.5 23.7 1.0 CB A:ALA31 4.6 15.6 1.0 CD A:LYS33 4.6 23.8 1.0 CD1 A:PHE80 4.6 16.0 1.0 CE2 A:PHE80 4.8 16.6 1.0 C3 A:HGW301 4.8 20.6 1.0 O A:GLU81 4.9 15.8 1.0 CB A:VAL64 5.0 10.2 1.0

D.J.Wood, J.D.Lopez-Fernandez, L.E.Knight, I.Al-Khawaldeh, C.Gai, S.Lin, M.P.Martin, D.C.Miller, C.Cano, J.A.Endicott, I.R.Hardcastle, M.E.M.Noble, M.J.Waring. Fraglites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem. V. 62 3741 2019.
ISSN: ISSN 0022-2623
PubMed: 30860382
DOI: 10.1021/ACS.JMEDCHEM.9B00304