Fluorine in PDB 6b1c: Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4A)

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

The structure of Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4A), PDB code: 6b1c 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)	38.59 / 2.16
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.959, 95.959, 104.063, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 25.4

The binding sites of Fluorine atom in the Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4A) (pdb code 6b1c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4A), PDB code: 6b1c:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4A)


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 (4A) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:39.8 occ:1.00 F A:C9J202 0.0 39.8 1.0 C13 A:C9J202 1.4 29.6 1.0 C14 A:C9J202 2.3 33.3 1.0 C12 A:C9J202 2.4 29.8 1.0 O A:C9J202 2.8 33.7 1.0 CG A:MET101 3.0 26.6 1.0 OD1 C:ASN97 3.3 30.9 1.0 CB A:HIS62 3.3 26.4 1.0 CB A:MET101 3.4 25.1 1.0 CG2 A:VAL106 3.5 24.0 1.0 C9 A:C9J202 3.6 37.0 1.0 C11 A:C9J202 3.6 32.6 1.0 N A:SER63 3.7 24.2 1.0 C A:HIS62 3.7 24.1 1.0 CA A:SER63 4.1 25.6 1.0 C10 A:C9J202 4.1 33.5 1.0 CA A:HIS62 4.1 24.8 1.0 O A:HIS62 4.1 25.6 1.0 C A:SER63 4.2 29.2 1.0 CG C:ASN97 4.3 30.9 1.0 CG A:HIS62 4.3 24.5 1.0 CG1 A:VAL106 4.3 22.8 1.0 SD A:MET101 4.5 30.2 1.0 N A:ILE64 4.5 26.2 1.0 CB A:VAL106 4.5 29.3 1.0 O A:SER63 4.6 29.1 1.0 CD2 A:HIS62 4.6 26.7 1.0 CE A:MET101 4.6 24.8 1.0 ND2 C:ASN97 4.6 29.4 1.0 N1 A:C9J202 4.7 34.8 1.0 CG1 A:ILE64 4.8 29.1 1.0 CA A:MET101 4.8 29.5 1.0

Fluorine binding site 2 out of 2 in the Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4A)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Macrophage Migration Inhibitory Factor in Complex with A Naphthyridinone Inhibitor (4A) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:37.8 occ:1.00 F B:C9J201 0.0 37.8 1.0 C13 B:C9J201 1.4 33.6 1.0 C12 B:C9J201 2.4 31.2 1.0 C14 B:C9J201 2.4 33.3 1.0 O B:C9J201 2.8 32.7 1.0 CG B:MET101 3.1 27.9 1.0 CB B:HIS62 3.1 28.6 1.0 OD1 A:ASN97 3.2 31.5 1.0 CB B:MET101 3.5 26.8 1.0 CG2 B:VAL106 3.5 28.0 1.0 C11 B:C9J201 3.6 35.8 1.0 N B:SER63 3.6 30.2 1.0 C9 B:C9J201 3.6 35.5 1.0 C B:HIS62 3.7 31.7 1.0 CA B:HIS62 4.0 30.3 1.0 O B:HIS62 4.1 30.6 1.0 CA B:SER63 4.1 28.1 1.0 C10 B:C9J201 4.1 31.9 1.0 CG B:HIS62 4.1 28.9 1.0 CG A:ASN97 4.2 28.5 1.0 C B:SER63 4.2 34.2 1.0 ND2 A:ASN97 4.4 34.6 1.0 CG1 B:VAL106 4.4 28.8 1.0 CE B:MET101 4.5 27.0 1.0 SD B:MET101 4.5 31.4 1.0 O B:SER63 4.5 31.0 1.0 CD2 B:HIS62 4.5 29.5 1.0 CB B:VAL106 4.6 28.1 1.0 N B:ILE64 4.6 31.8 1.0 N1 B:C9J201 4.8 34.5 1.0 CG1 B:ILE64 4.8 34.2 1.0 CA B:MET101 4.9 31.5 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