Fluorine in PDB 4umr: Structure of Melk in Complex with Inhibitors

All present enzymatic activity of Structure of Melk in Complex with Inhibitors:
2.7.10.2; 2.7.11.1;

The structure of Structure of Melk in Complex with Inhibitors, PDB code: 4umr was solved by C.N.Johnson, V.Berdini, L.Beke, P.Bonnet, D.Brehmer, J.E.Coyle, P.J.Day, M.Frederickson, E.J.E.Freyne, R.A.H.J.Gilissen, C.C.F.Hamlett, S.Howard, L.Meerpoel, R.Mcmenamin, S.Patel, D.C.Rees, A.Sharff, F.Sommen, T.Wu, J.T.M.Linders, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.82 / 3.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	102.664, 102.664, 65.663, 90.00, 90.00, 120.00
R / Rfree (%)	16.57 / 22.36

The binding sites of Fluorine atom in the Structure of Melk in Complex with Inhibitors (pdb code 4umr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Melk in Complex with Inhibitors, PDB code: 4umr:

Fluorine binding site 1 out of 1 in the Structure of Melk in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Melk in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1334 b:62.4 occ:1.00 F1 A:QBB1334 0.0 62.4 1.0 C2 A:QBB1334 1.4 62.8 1.0 C7 A:QBB1334 2.3 59.2 1.0 C3 A:QBB1334 2.3 65.8 1.0 CG2 A:ILE149 3.4 83.5 1.0 NZ A:LYS40 3.5 0.4 1.0 C6 A:QBB1334 3.6 59.8 1.0 C4 A:QBB1334 3.6 64.7 1.0 CE A:LYS40 3.6 96.5 1.0 CD1 A:LEU86 3.9 60.6 1.0 CD2 A:LEU139 4.0 64.7 1.0 CD1 A:ILE149 4.1 92.0 1.0 C5 A:QBB1334 4.1 63.1 1.0 CB A:ILE149 4.1 82.3 1.0 CG1 A:ILE149 4.6 81.9 1.0 OD1 A:ASP150 4.6 0.3 1.0 SG A:CYS70 4.9 55.6 1.0 CG1 A:VAL25 5.0 85.0 1.0 CG A:LEU86 5.0 57.7 1.0 CB A:LEU86 5.0 52.8 1.0

C.N.Johnson, V.Berdini, L.Beke, P.Bonnet, D.Brehmer, J.E.Coyle, P.J.Day, M.Frederickson, E.J.E.Freyne, R.A.H.J.Gilissen, C.C.F.Hamlett, S.Howard, L.Meerpoel, R.Mcmenamin, S.Patel, D.C.Rees, A.Sharff, F.Sommen, T.Wu, J.T.M.Linders. Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett. 2014.
ISSN: ESSN 1948-5875
DOI: 10.1021/ML5001245