Fluorine in PDB 5hvs: Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305)

All present enzymatic activity of Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305):
5.3.2.1; 5.3.3.12;

The structure of Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305), PDB code: 5hvs was solved by 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)	50.00 / 1.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.531, 69.744, 133.793, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 20.6

The binding sites of Fluorine atom in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305) (pdb code 5hvs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305), PDB code: 5hvs:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305)


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 Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305) within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:17.4 occ:1.00 F10 A:65V203 0.0 17.4 1.0 C4 A:65V203 1.3 16.7 1.0 C5 A:65V203 2.3 16.6 1.0 C3 A:65V203 2.3 16.8 1.0 O8 A:65V203 2.7 15.9 1.0 ND2 C:ASN97 3.1 16.2 1.0 CB A:HIS62 3.2 16.5 1.0 CG A:MET101 3.2 16.2 1.0 CG2 A:VAL106 3.4 15.2 1.0 C6 A:65V203 3.6 16.6 1.0 C2 A:65V203 3.6 16.9 1.0 CB A:MET101 3.6 16.3 1.0 C A:HIS62 3.7 15.9 1.0 N A:SER63 3.8 15.8 1.0 O A:HIS62 4.0 15.9 1.0 C7 A:65V203 4.0 17.0 1.0 CA A:HIS62 4.1 15.9 1.0 CG A:HIS62 4.1 17.3 1.0 CG1 A:VAL106 4.2 15.6 1.0 CA A:SER63 4.2 15.4 1.0 CG C:ASN97 4.3 17.6 1.0 C A:SER63 4.4 15.1 1.0 CD2 A:HIS62 4.4 16.9 1.0 CB A:VAL106 4.5 15.4 1.0 CE A:MET101 4.5 16.9 1.0 SD A:MET101 4.6 17.4 1.0 N A:ILE64 4.7 15.1 1.0 OD1 C:ASN97 4.8 19.5 1.0 N12 A:65V203 4.8 17.6 1.0 O A:SER63 4.8 15.6 1.0 CG1 A:ILE64 5.0 14.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305)


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 Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305) within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:15.8 occ:1.00 F10 B:65V203 0.0 15.8 1.0 C4 B:65V203 1.4 15.2 1.0 C3 B:65V203 2.3 15.1 1.0 C5 B:65V203 2.3 15.4 1.0 O8 B:65V203 2.7 14.9 1.0 CG B:MET101 3.1 15.4 1.0 ND2 A:ASN97 3.1 16.0 1.0 CB B:HIS62 3.2 15.8 1.0 CG2 B:VAL106 3.4 13.8 1.0 CB B:MET101 3.5 14.8 1.0 C6 B:65V203 3.6 15.3 1.0 C2 B:65V203 3.6 15.4 1.0 C B:HIS62 3.7 14.7 1.0 N B:SER63 3.8 14.7 1.0 O B:HIS62 3.9 15.6 1.0 CA B:HIS62 4.0 15.4 1.0 C7 B:65V203 4.1 15.2 1.0 CA B:SER63 4.2 14.5 1.0 CG1 B:VAL106 4.2 14.0 1.0 CG B:HIS62 4.2 16.9 1.0 C B:SER63 4.3 14.0 1.0 CG A:ASN97 4.3 16.8 1.0 CB B:VAL106 4.4 13.7 1.0 CD2 B:HIS62 4.5 17.7 1.0 O B:SER63 4.6 14.6 1.0 SD B:MET101 4.6 15.7 1.0 N B:ILE64 4.6 13.8 1.0 CE B:MET101 4.7 15.8 1.0 OD1 A:ASN97 4.7 18.7 1.0 N12 B:65V203 4.8 16.2 1.0 CA B:MET101 4.9 15.4 1.0 CG1 B:ILE64 5.0 15.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with A Biaryltriazole Inhibitor (3I-305) within 5.0Å range: probe atom residue distance (Å) B Occ C:F202 b:16.9 occ:1.00 F10 C:65V202 0.0 16.9 1.0 C4 C:65V202 1.4 17.4 1.0 C5 C:65V202 2.3 17.6 1.0 C3 C:65V202 2.3 17.4 1.0 O8 C:65V202 2.7 17.9 1.0 CG C:MET101 3.1 16.9 1.0 ND2 B:ASN97 3.2 16.5 1.0 CB C:HIS62 3.2 17.2 1.0 CG2 C:VAL106 3.4 15.2 1.0 CB C:MET101 3.5 16.9 1.0 C6 C:65V202 3.6 17.1 1.0 C2 C:65V202 3.6 18.0 1.0 C C:HIS62 3.7 16.5 1.0 N C:SER63 3.8 16.2 1.0 O C:HIS62 4.1 15.8 1.0 CA C:HIS62 4.1 16.6 1.0 C7 C:65V202 4.1 17.3 1.0 CG C:HIS62 4.1 17.6 1.0 CG1 C:VAL106 4.2 15.0 1.0 CA C:SER63 4.2 16.3 1.0 CG B:ASN97 4.3 18.5 1.0 CD2 C:HIS62 4.4 17.5 1.0 C C:SER63 4.4 15.9 1.0 CB C:VAL106 4.4 14.8 1.0 SD C:MET101 4.6 16.5 1.0 CE C:MET101 4.7 16.2 1.0 O C:SER63 4.7 15.9 1.0 OD1 B:ASN97 4.7 20.7 1.0 N C:ILE64 4.8 16.3 1.0 N12 C:65V202 4.8 18.8 1.0 CG1 C:ILE64 4.9 16.6 1.0 CA C:MET101 4.9 16.6 1.0

J.A.Cisneros, M.J.Robertson, M.Valhondo, W.L.Jorgensen. A Fluorescence Polarization Assay For Binding to Macrophage Migration Inhibitory Factor and Crystal Structures For Complexes of Two Potent Inhibitors. J.Am.Chem.Soc. V. 138 8630 2016.
ISSN: ESSN 1520-5126
PubMed: 27299179
DOI: 10.1021/JACS.6B04910