Fluorine in PDB 6cbh: Macrophage Migration Inhibitory Factor in Complex with A Pyrazole Inhibitor (8M)

All present enzymatic activity of Macrophage Migration Inhibitory Factor in Complex with A Pyrazole Inhibitor (8M):
5.3.2.1; 5.3.3.12;

The structure of Macrophage Migration Inhibitory Factor in Complex with A Pyrazole Inhibitor (8M), PDB code: 6cbh was solved by M.J.Robertson, S.G.Krimmer, W.L.Jorgensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.20 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.149, 68.460, 88.699, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.4

The binding sites of Fluorine atom in the Macrophage Migration Inhibitory Factor in Complex with A Pyrazole Inhibitor (8M) (pdb code 6cbh). 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 Pyrazole Inhibitor (8M), PDB code: 6cbh:

Fluorine binding site 1 out of 1 in the Macrophage Migration Inhibitory Factor in Complex with A Pyrazole Inhibitor (8M)


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 Pyrazole Inhibitor (8M) within 5.0Å range: probe atom residue distance (Å) B Occ C:F202 b:27.4 occ:1.00 F1 C:EWJ202 0.0 27.4 1.0 C24 C:EWJ202 1.4 28.6 1.0 N23 C:EWJ202 2.4 28.4 1.0 C20 C:EWJ202 2.5 29.6 1.0 C19 C:EWJ202 3.1 31.7 1.0 C14 C:EWJ202 3.2 32.2 1.0 N C:SER63 3.2 18.5 1.0 C C:HIS62 3.2 17.5 1.0 CA C:SER63 3.3 20.9 1.0 O C:HIS62 3.3 17.0 1.0 C C:SER63 3.4 21.3 1.0 CG C:MET101 3.5 18.4 1.0 CB C:HIS62 3.5 17.4 1.0 N22 C:EWJ202 3.5 28.2 1.0 N C:ILE64 3.6 22.2 1.0 C21 C:EWJ202 3.6 29.2 1.0 CB C:MET101 3.7 18.4 1.0 O C:SER63 3.9 20.1 1.0 CA C:HIS62 4.0 17.3 1.0 CG1 C:ILE64 4.0 22.3 1.0 CG2 C:VAL106 4.1 18.6 1.0 C18 C:EWJ202 4.4 34.1 1.0 C15 C:EWJ202 4.5 34.0 1.0 CA C:ILE64 4.5 23.0 1.0 CD1 C:ILE64 4.6 22.1 1.0 O26 C:EWJ202 4.7 36.0 1.0 CG C:HIS62 4.8 17.6 1.0 CB C:ILE64 4.8 23.2 1.0 CB C:SER63 4.8 21.7 1.0 ND2 B:ASN97 4.9 23.4 1.0 C25 C:EWJ202 4.9 35.2 1.0 CA C:MET101 5.0 18.1 1.0 N C:MET101 5.0 17.9 1.0

V.Trivedi-Parmar, M.J.Robertson, J.A.Cisneros, S.G.Krimmer, W.L.Jorgensen. Optimization of Pyrazoles As Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. Chemmedchem V. 13 1092 2018.
ISSN: ESSN 1860-7187
PubMed: 29575754
DOI: 10.1002/CMDC.201800158