Fluorine in PDB 6g4z: Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F

All present enzymatic activity of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F:
2.7.11.25;

The structure of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F, PDB code: 6g4z was solved by H.Leonardo-Silvestre, P.A.Mcewan, S.G.Hymowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.21 / 2.84
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	144.830, 144.830, 46.530, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 28.3

The binding sites of Fluorine atom in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F (pdb code 6g4z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F, PDB code: 6g4z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:76.1 occ:1.00 F26 A:ELW701 0.0 76.1 1.0 C25 A:ELW701 1.3 71.2 1.0 C27 A:ELW701 2.3 71.0 1.0 C24 A:ELW701 2.3 72.8 1.0 OE1 A:GLN481 3.3 65.2 1.0 CA A:GLY477 3.4 63.5 1.0 N A:SER478 3.5 61.0 1.0 C21 A:ELW701 3.6 71.3 1.0 NE2 A:GLN481 3.6 68.0 1.0 C23 A:ELW701 3.6 72.4 1.0 CD A:GLN481 3.7 66.1 1.0 C A:GLY477 3.7 61.1 1.0 C22 A:ELW701 4.0 71.3 1.0 CG A:ARG410 4.2 55.5 0.5 NH2 A:ARG410 4.2 50.6 0.5 CB A:SER478 4.4 60.0 1.0 CB A:ARG410 4.5 57.6 0.5 N A:GLY477 4.5 64.8 1.0 CA A:SER478 4.5 60.1 1.0 CD2 A:LEU524 4.6 56.9 1.0 CD A:ARG410 4.6 53.4 0.5 OG A:SER478 4.6 60.6 1.0 O A:GLY477 4.8 58.6 1.0 C17 A:ELW701 4.9 71.8 1.0 CZ A:ARG410 5.0 51.6 0.5 CG A:GLN481 5.0 64.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) in Complex with Compound 2F within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:68.1 occ:1.00 F26 B:ELW701 0.0 68.1 1.0 C25 B:ELW701 1.3 61.2 1.0 C27 B:ELW701 2.3 58.5 1.0 C24 B:ELW701 2.3 60.0 1.0 NE2 B:GLN481 3.3 74.3 1.0 CA B:GLY477 3.5 70.1 1.0 N B:SER478 3.6 67.5 1.0 C21 B:ELW701 3.6 57.1 1.0 C23 B:ELW701 3.6 57.6 1.0 OE1 B:GLN481 3.7 72.3 1.0 C B:GLY477 3.8 69.0 1.0 CD B:GLN481 3.8 72.0 1.0 CD B:ARG410 3.9 61.7 0.5 C22 B:ELW701 4.0 57.4 1.0 CB B:ARG410 4.2 63.5 0.5 CB B:SER478 4.3 64.5 1.0 CA B:SER478 4.5 65.5 1.0 CG B:ARG410 4.6 62.4 0.5 CD2 B:LEU524 4.6 58.5 1.0 N B:GLY477 4.8 72.5 1.0 O B:GLY477 4.8 66.7 1.0 NE B:ARG410 4.8 61.1 0.5 NH1 B:ARG410 4.8 60.1 0.5 OG B:SER478 4.8 62.9 1.0 C17 B:ELW701 4.9 57.2 1.0

N.Blaquiere, G.M.Castanedo, J.D.Burch, L.M.Berezhkovskiy, H.Brightbill, S.Brown, C.Chan, P.C.Chiang, J.J.Crawford, T.Dong, P.Fan, J.Feng, N.Ghilardi, R.Godemann, E.Gogol, A.Grabbe, A.J.Hole, B.Hu, S.G.Hymowitz, M.H.Alaoui Ismaili, H.Le, P.Lee, W.Lee, X.Lin, N.Liu, P.A.Mcewan, B.Mckenzie, H.L.Silvestre, E.Suto, S.Sujatha-Bhaskar, G.Wu, L.C.Wu, Y.Zhang, Z.Zhong, S.T.Staben. Scaffold-Hopping Approach to Discover Potent, Selective, and Efficacious Inhibitors of Nf-Kappa B Inducing Kinase. J. Med. Chem. V. 61 6801 2018.
ISSN: ISSN 1520-4804
PubMed: 29940120
DOI: 10.1021/ACS.JMEDCHEM.8B00678