Fluorine in PDB 6b2c: Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4B)

All present enzymatic activity of Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4B):
5.3.2.1; 5.3.3.12;

The structure of Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4B), PDB code: 6b2c was solved by S.G.Krimmer, M.J.Robertson, W.L.Jorgensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.92 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.425, 97.425, 105.624, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 22.2

The binding sites of Fluorine atom in the Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4B) (pdb code 6b2c). 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 Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4B), PDB code: 6b2c:

Fluorine binding site 1 out of 1 in the Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4B)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4B) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:42.9 occ:1.00 F B:C9Y201 0.0 42.9 1.0 C14 B:C9Y201 1.4 44.9 1.0 C13 B:C9Y201 2.4 44.3 1.0 C15 B:C9Y201 2.4 42.7 1.0 O4 B:C9Y201 2.8 39.9 1.0 CG B:MET101 3.1 35.7 1.0 CB B:HIS62 3.3 34.8 1.0 OD1 A:ASN97 3.4 39.9 1.0 CB B:MET101 3.4 32.5 1.0 CG2 B:VAL106 3.5 34.5 1.0 C12 B:C9Y201 3.6 51.3 1.0 C10 B:C9Y201 3.6 49.0 1.0 N B:SER63 3.7 41.6 1.0 C B:HIS62 3.7 43.6 1.0 CA B:SER63 4.1 39.2 1.0 C11 B:C9Y201 4.1 48.4 1.0 O B:HIS62 4.1 43.3 1.0 CA B:HIS62 4.1 35.9 1.0 C B:SER63 4.2 43.4 1.0 CG1 B:VAL106 4.3 36.9 1.0 CG A:ASN97 4.4 41.8 1.0 CG B:HIS62 4.4 37.5 1.0 SD B:MET101 4.5 42.3 1.0 N B:ILE64 4.6 43.4 1.0 O B:SER63 4.6 41.5 1.0 CB B:VAL106 4.6 38.3 1.0 ND2 A:ASN97 4.6 39.3 1.0 CE B:MET101 4.7 41.2 1.0 CG1 B:ILE64 4.7 47.5 1.0 N1 B:C9Y201 4.8 60.4 1.0 CD2 B:HIS62 4.8 32.1 1.0 CA B:MET101 4.9 35.8 1.0

T.K.Dawson, P.Dziedzic, M.J.Robertson, J.A.Cisneros, S.G.Krimmer, A.S.Newton, J.Tirado-Rives, W.L.Jorgensen. Adding A Hydrogen Bond May Not Help: Naphthyridinone Vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. Acs Med Chem Lett V. 8 1287 2017.
ISSN: ISSN 1948-5875
PubMed: 29259749
DOI: 10.1021/ACSMEDCHEMLETT.7B00384