Iodine in PDB 6q3b: CDK2 in Complex with FRAGLITE2

All present enzymatic activity of CDK2 in Complex with FRAGLITE2:
2.7.11.22;

The structure of CDK2 in Complex with FRAGLITE2, PDB code: 6q3b 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)	42.92 / 1.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.258, 72.337, 71.882, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 24.9

The binding sites of Iodine atom in the CDK2 in Complex with FRAGLITE2 (pdb code 6q3b). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the CDK2 in Complex with FRAGLITE2, PDB code: 6q3b:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the CDK2 in Complex with FRAGLITE2


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 FRAGLITE2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:22.0 occ:0.50 I4 A:PYZ301 0.0 22.0 0.5 C3 A:PYZ302 1.8 17.7 0.5 C4 A:PYZ301 2.1 18.2 0.5 C4 A:PYZ302 2.4 18.1 0.5 I4 A:PYZ302 2.8 25.1 0.5 C3 A:PYZ301 3.0 17.3 0.5 N2 A:PYZ302 3.1 16.8 0.5 C5 A:PYZ301 3.1 19.4 0.5 C5 A:PYZ302 3.7 19.8 0.5 CB A:ALA144 4.0 21.1 1.0 N1 A:PYZ302 4.0 19.8 0.5 CD1 A:LEU134 4.0 26.5 1.0 N2 A:PYZ301 4.2 19.4 0.5 CB A:ALA31 4.3 19.6 1.0 N1 A:PYZ301 4.3 14.7 0.5 CG A:PHE80 4.3 19.6 1.0 NZ A:LYS33 4.3 39.9 1.0 CD2 A:PHE80 4.3 18.8 1.0 CB A:PHE80 4.3 19.4 1.0 CG1 A:VAL64 4.6 17.4 1.0 CG1 A:VAL18 4.8 26.6 1.0 OD1 A:ASP145 4.8 30.2 1.0 CE2 A:PHE80 4.9 22.1 1.0 CD1 A:PHE80 4.9 21.4 1.0

Iodine binding site 2 out of 2 in the CDK2 in Complex with FRAGLITE2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of CDK2 in Complex with FRAGLITE2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:25.1 occ:0.50 I4 A:PYZ302 0.0 25.1 0.5 C4 A:PYZ302 2.1 18.1 0.5 C5 A:PYZ301 2.2 19.4 0.5 C4 A:PYZ301 2.6 18.2 0.5 I4 A:PYZ301 2.8 22.0 0.5 C3 A:PYZ302 3.0 17.7 0.5 C5 A:PYZ302 3.1 19.8 0.5 N1 A:PYZ301 3.4 14.7 0.5 C3 A:PYZ301 3.8 17.3 0.5 O A:HOH418 4.0 32.1 1.0 N2 A:PYZ302 4.2 16.8 0.5 N2 A:PYZ301 4.2 19.4 0.5 N1 A:PYZ302 4.2 19.8 0.5 CG1 A:VAL18 4.2 26.6 1.0 CD1 A:LEU134 4.2 26.5 1.0 CD2 A:LEU134 4.4 27.9 1.0 CG2 A:VAL18 4.8 30.2 1.0 CB A:VAL18 4.8 26.8 1.0 O A:HOH585 4.8 32.6 1.0 CG A:LEU134 4.9 22.5 1.0 CD1 A:ILE10 4.9 27.6 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