Chlorine in PDB 4d4l: 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: 4d4l 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)	88.57 / 3.16
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.280, 102.280, 256.890, 90.00, 90.00, 120.00
R / Rfree (%)	20.71 / 21.86

The binding sites of Chlorine atom in the Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound (pdb code 4d4l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human PFKFB3 in Complex with A Pyrrolopyrimidone Compound, PDB code: 4d4l:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1449 b:64.2 occ:0.80 CL A:BKS1449 0.0 64.2 0.8 C15 A:BKS1449 1.7 62.6 0.8 C16 A:BKS1449 2.7 62.6 0.8 C14 A:BKS1449 2.7 61.1 0.8 O A:LEU238 3.3 67.6 1.0 CG1 A:VAL214 3.7 65.8 1.0 C17 A:BKS1449 4.0 62.3 0.8 C13 A:BKS1449 4.0 60.8 0.8 CG1 A:ILE241 4.0 66.5 1.0 CD1 A:ILE241 4.0 73.9 1.0 C A:LEU238 4.1 67.3 1.0 CD2 A:LEU238 4.2 72.5 1.0 CA A:LEU238 4.3 63.8 1.0 CB A:LEU238 4.3 64.7 1.0 CE2 A:PHE221 4.4 61.7 1.0 CA A:GLY218 4.4 62.8 1.0 CG2 A:VAL214 4.5 65.1 1.0 C12 A:BKS1449 4.5 61.1 0.8 CZ A:PHE221 4.6 59.7 1.0 N A:GLY218 4.7 63.9 1.0 CB A:VAL214 4.7 66.3 1.0 CG A:LEU238 4.9 69.8 1.0 O A:ILE241 5.0 68.1 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.