Bromine in PDB 6q3c: CDK2 in Complex with FRAGLITE1

All present enzymatic activity of CDK2 in Complex with FRAGLITE1:
2.7.11.22;

The structure of CDK2 in Complex with FRAGLITE1, PDB code: 6q3c 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)	50.63 / 1.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.439, 71.333, 71.886, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 17.8

The binding sites of Bromine atom in the CDK2 in Complex with FRAGLITE1 (pdb code 6q3c). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the CDK2 in Complex with FRAGLITE1, PDB code: 6q3c:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the CDK2 in Complex with FRAGLITE1


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 FRAGLITE1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:37.4 occ:0.50 BR4 A:BYZ301 0.0 37.4 0.5 C4 A:BYZ301 1.8 20.7 0.5 C3 A:BYZ302 2.4 27.6 0.5 C3 A:BYZ301 2.8 19.3 0.5 C4 A:BYZ302 2.9 30.3 0.5 C5 A:BYZ301 2.9 20.6 0.5 BR4 A:BYZ302 3.0 35.7 0.5 O A:HOH600 3.4 50.5 1.0 N2 A:BYZ302 3.6 12.6 0.5 NZ A:LYS33 3.8 34.1 1.0 CE A:LYS33 3.8 34.9 1.0 N2 A:BYZ301 3.9 20.4 0.5 N1 A:BYZ301 4.0 20.4 0.5 C5 A:BYZ302 4.1 24.4 0.5 CG1 A:VAL18 4.2 27.0 1.0 CD1 A:LEU134 4.2 20.2 1.0 CG2 A:ILE10 4.3 57.9 1.0 N1 A:BYZ302 4.4 23.1 0.5 O A:HOH472 4.5 44.0 1.0 O A:HOH611 4.5 45.6 1.0 O A:HOH633 4.5 52.7 1.0 CD2 A:LEU134 4.7 23.4 1.0

Bromine binding site 2 out of 2 in the CDK2 in Complex with FRAGLITE1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of CDK2 in Complex with FRAGLITE1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:35.7 occ:0.50 BR4 A:BYZ302 0.0 35.7 0.5 C5 A:BYZ301 1.7 20.6 0.5 C4 A:BYZ302 1.9 30.3 0.5 C4 A:BYZ301 2.4 20.7 0.5 N1 A:BYZ301 2.9 20.4 0.5 O A:HOH521 2.9 26.9 1.0 C3 A:BYZ302 2.9 27.6 0.5 C5 A:BYZ302 2.9 24.4 0.5 BR4 A:BYZ301 3.0 37.4 0.5 CE A:LYS33 3.4 34.9 1.0 NZ A:LYS33 3.4 34.1 1.0 C3 A:BYZ301 3.7 19.3 0.5 CD1 A:LEU134 3.8 20.2 1.0 N2 A:BYZ301 3.8 20.4 0.5 CB A:ALA144 3.9 17.5 1.0 N2 A:BYZ302 4.0 12.6 0.5 N1 A:BYZ302 4.1 23.1 0.5 O A:HOH600 4.1 50.5 1.0 CB A:PHE80 4.2 17.2 1.0 CG1 A:VAL64 4.3 15.5 1.0 CG A:PHE80 4.3 17.9 1.0 CB A:ALA31 4.4 17.9 1.0 CD2 A:PHE80 4.4 19.8 1.0 OD1 A:ASP145 4.6 27.1 1.0 O A:GLU81 4.7 18.1 1.0 CD A:LYS33 4.7 27.7 1.0 CD1 A:PHE80 4.8 19.5 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