Bromine in PDB 6q3f: 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: 6q3f 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)	50.74 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.330, 71.360, 72.010, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 18.9

The binding sites of Bromine atom in the CDK2 in Complex with FRAGLITE2 (pdb code 6q3f). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the CDK2 in Complex with FRAGLITE2, PDB code: 6q3f:

Bromine binding site 1 out of 1 in the CDK2 in Complex with FRAGLITE2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of CDK2 in Complex with FRAGLITE2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:22.2 occ:0.50 BR1 A:HEW301 0.0 22.2 0.5 C3 A:HEW301 1.9 19.2 0.5 C4 A:HEW301 2.8 21.1 0.5 C2 A:HEW301 2.9 16.8 0.5 O A:HOH543 3.7 22.5 1.0 N A:ARG150 3.7 20.3 1.0 O A:HOH611 3.8 44.5 1.0 CA A:ARG150 3.8 22.8 1.0 CB A:ARG150 3.9 28.3 1.0 CZ A:ARG150 4.1 24.0 1.0 C5 A:HEW301 4.1 21.1 0.5 C A:ALA149 4.1 18.6 1.0 O A:HOH586 4.2 34.2 1.0 CB A:ALA149 4.2 21.4 1.0 C1 A:HEW301 4.2 17.1 0.5 NE A:ARG150 4.2 26.0 1.0 CD A:ARG126 4.2 28.9 1.0 CG A:ARG126 4.3 26.4 1.0 NH1 A:ARG150 4.3 24.8 1.0 CB A:ARG126 4.3 20.7 1.0 NH2 A:ARG150 4.3 26.8 1.0 O A:ALA149 4.4 22.3 1.0 CD1 A:LEU124 4.5 34.5 1.0 N2 A:HEW301 4.6 23.0 0.5 CD A:ARG150 4.7 29.8 1.0 CE1 A:TYR180 4.8 26.2 1.0 CA A:ALA149 4.8 20.9 1.0 CG A:ARG150 4.9 30.9 1.0 OH A:TYR180 4.9 28.6 1.0 CB A:LEU124 4.9 28.5 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