Fluorine in PDB 5ihc: Melk in Complex with Nvs-MELK12B

All present enzymatic activity of Melk in Complex with Nvs-MELK12B:
2.7.11.1;

The structure of Melk in Complex with Nvs-MELK12B, PDB code: 5ihc was solved by E.R.Sprague, T.Brazell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.36 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.370, 67.810, 103.860, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.8

The binding sites of Fluorine atom in the Melk in Complex with Nvs-MELK12B (pdb code 5ihc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Melk in Complex with Nvs-MELK12B, PDB code: 5ihc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Melk in Complex with Nvs-MELK12B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Melk in Complex with Nvs-MELK12B within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.3 occ:0.50 F1 A:6BB401 0.0 47.3 0.5 F1 A:6BB401 0.2 59.3 0.5 C16 A:6BB401 1.4 44.1 0.5 C16 A:6BB401 1.4 57.2 0.5 C17 A:6BB401 2.4 58.0 0.5 C17 A:6BB401 2.4 45.2 0.5 C15 A:6BB401 2.4 41.0 0.5 C15 A:6BB401 2.4 55.5 0.5 N4 A:6BB401 2.9 35.2 0.5 N4 A:6BB401 2.9 52.5 0.5 C14 A:6BB401 3.0 32.9 0.5 C14 A:6BB401 3.0 51.4 0.5 C12 A:6BB401 3.0 60.8 0.5 C9 A:6BB401 3.1 43.6 0.5 C11 A:6BB401 3.2 61.1 0.5 C10 A:6BB401 3.3 44.5 0.5 C18 A:6BB401 3.7 58.1 0.5 C18 A:6BB401 3.7 45.4 0.5 CD1 A:ILE17 3.7 67.4 1.0 C20 A:6BB401 3.7 57.5 0.5 C20 A:6BB401 3.7 44.4 0.5 O A:CYS89 3.9 46.3 1.0 N3 A:6BB401 4.1 52.9 0.5 N3 A:6BB401 4.1 36.0 0.5 CA A:GLY92 4.1 42.6 1.0 C19 A:6BB401 4.2 58.8 0.5 C19 A:6BB401 4.2 46.5 0.5 C1 A:6BB401 4.2 33.6 0.5 C1 A:6BB401 4.2 52.1 0.5 C8 A:6BB401 4.3 42.5 0.5 O1 A:6BB401 4.4 58.7 0.5 O1 A:6BB401 4.4 41.5 0.5 N2 A:6BB401 4.4 60.2 0.5 C8 A:6BB401 4.5 60.5 0.5 CD1 A:LEU139 4.5 41.1 1.0 CD2 A:LEU139 4.7 39.8 1.0 C13 A:6BB401 4.7 51.8 0.5 N2 A:6BB401 4.7 42.8 0.5 C13 A:6BB401 4.7 33.7 0.5 N A:GLY92 4.8 43.0 1.0 C A:GLY92 4.9 43.3 1.0 C7 A:6BB401 4.9 42.2 0.5

Fluorine binding site 2 out of 2 in the Melk in Complex with Nvs-MELK12B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Melk in Complex with Nvs-MELK12B within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:59.3 occ:0.50 F1 A:6BB401 0.0 59.3 0.5 F1 A:6BB401 0.2 47.3 0.5 C16 A:6BB401 1.4 57.2 0.5 C16 A:6BB401 1.4 44.1 0.5 C17 A:6BB401 2.4 58.0 0.5 C17 A:6BB401 2.4 45.2 0.5 C15 A:6BB401 2.4 41.0 0.5 C15 A:6BB401 2.4 55.5 0.5 N4 A:6BB401 2.9 35.2 0.5 N4 A:6BB401 2.9 52.5 0.5 C14 A:6BB401 3.0 32.9 0.5 C14 A:6BB401 3.0 51.4 0.5 C12 A:6BB401 3.1 60.8 0.5 C9 A:6BB401 3.2 43.6 0.5 C11 A:6BB401 3.3 61.1 0.5 C10 A:6BB401 3.4 44.5 0.5 C18 A:6BB401 3.7 58.1 0.5 C18 A:6BB401 3.7 45.4 0.5 C20 A:6BB401 3.7 44.4 0.5 C20 A:6BB401 3.7 57.5 0.5 O A:CYS89 3.7 46.3 1.0 CD1 A:ILE17 3.9 67.4 1.0 CA A:GLY92 4.0 42.6 1.0 N3 A:6BB401 4.1 52.9 0.5 N3 A:6BB401 4.1 36.0 0.5 C19 A:6BB401 4.2 58.8 0.5 C19 A:6BB401 4.2 46.5 0.5 C1 A:6BB401 4.2 33.6 0.5 C1 A:6BB401 4.2 52.1 0.5 CD1 A:LEU139 4.4 41.1 1.0 C8 A:6BB401 4.4 42.5 0.5 O1 A:6BB401 4.5 58.7 0.5 O1 A:6BB401 4.5 41.5 0.5 N2 A:6BB401 4.6 60.2 0.5 N A:GLY92 4.6 43.0 1.0 CD2 A:LEU139 4.6 39.8 1.0 C8 A:6BB401 4.6 60.5 0.5 C A:GLY92 4.7 43.3 1.0 C13 A:6BB401 4.7 51.8 0.5 C13 A:6BB401 4.7 33.7 0.5 N2 A:6BB401 4.9 42.8 0.5 C A:CYS89 4.9 46.3 1.0 N A:GLU93 5.0 39.2 1.0

B.B.Toure, J.Giraldes, T.Smith, E.R.Sprague, Y.Wang, S.Mathieu, Z.Chen, Y.Mishina, Y.Feng, Y.Yan-Neale, S.Shakya, D.Chen, M.Meyer, D.Puleo, J.T.Brazell, C.Straub, D.Sage, K.Wright, Y.Yuan, X.Chen, J.Duca, S.Kim, L.Tian, E.Martin, K.Hurov, W.Shao. Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem. V. 59 4711 2016.
ISSN: ISSN 0022-2623
PubMed: 27187609
DOI: 10.1021/ACS.JMEDCHEM.6B00052