Bromine in PDB 4d4j: Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound

All present enzymatic activity of Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound:
2.7.1.105; 3.1.3.46;

The structure of Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound, PDB code: 4d4j was solved by S.A.Stgallay, N.Bennett, S.Critchlow, G.Davies, J.E.Debreczeni, N.Evans, G.Holdgate, N.P.Jones, L.Leach, S.Maman, S.Mcloughlin, M.Preston, L.Rigoreau, A.Thomas, G.Walker, J.Walsch, R.A.Ward, E.Wheatley, J.Winter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	88.71 / 3.00
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.430, 102.430, 258.630, 90.00, 90.00, 120.00
R / Rfree (%)	18.97 / 20.69

The binding sites of Bromine atom in the Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound (pdb code 4d4j). 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 Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound, PDB code: 4d4j:

Bromine binding site 1 out of 1 in the Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1449 b:66.8 occ:0.75 BR A:BKI1449 0.0 66.8 0.8 C15 A:BKI1449 1.9 61.8 0.8 C14 A:BKI1449 2.8 59.1 0.8 C16 A:BKI1449 2.8 59.2 0.8 O A:LEU238 3.1 47.7 1.0 CG1 A:VAL214 3.8 43.8 1.0 CG1 A:ILE241 3.9 43.7 1.0 C A:LEU238 4.0 47.0 1.0 CD1 A:ILE241 4.0 47.4 1.0 C13 A:BKI1449 4.1 57.3 0.8 C17 A:BKI1449 4.1 56.6 0.8 CA A:LEU238 4.2 42.0 1.0 CE2 A:PHE221 4.3 43.1 1.0 CB A:LEU238 4.3 42.7 1.0 CA A:GLY218 4.3 47.1 1.0 CD2 A:LEU238 4.3 51.1 1.0 CZ A:PHE221 4.5 40.8 1.0 CG2 A:VAL214 4.6 43.5 1.0 C12 A:BKI1449 4.7 55.1 0.8 N A:GLY218 4.7 48.3 1.0 O A:ILE241 4.7 45.0 1.0 CB A:VAL214 4.8 44.5 1.0 CG A:LEU238 5.0 47.7 1.0

S.A.Stgallay, N.Bennett, S.Critchlow, G.Davies, J.E.Debreczeni, N.Evans, G.Holdgate, N.P.Jones, L.Leach, S.Maman, S.Mcloughlin, M.Preston, L.Rigoreau, A.Thomas, G.Walker, J.Walsch, R.A.Ward, E.Wheatley, J.Winter. Identifying A Novel Series of PFKFB3 Inhibitors As A Metabolic Approach to Treating Cancer From Hts, Biophysical and Biochemical Methods To Be Published.