Fluorine in PDB 5oep: Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481

All present enzymatic activity of Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481:
1.1.98.3;

The structure of Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481, PDB code: 5oep was solved by K.Futterer, S.M.Batt, G.S.Besra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.60 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.300, 84.540, 80.970, 90.00, 103.52, 90.00
R / Rfree (%)	19.6 / 23.3

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481 (pdb code 5oep). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481, PDB code: 5oep:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:80.5 occ:1.00 F16 A:9T2502 0.0 80.5 1.0 C16 A:9T2502 1.4 73.6 1.0 C17 A:9T2502 2.4 70.2 1.0 S15 A:9T2502 2.7 74.5 1.0 CD A:LYS367 3.3 49.4 1.0 CG A:LYS367 3.3 48.1 1.0 CD2 A:HIS132 3.4 36.4 1.0 ND2 A:ASN385 3.4 42.9 1.0 CB A:LYS367 3.5 47.7 1.0 CE1 A:PHE369 3.5 39.3 1.0 C18 A:9T2502 3.6 71.2 1.0 C14 A:9T2502 3.8 72.6 1.0 NE2 A:HIS132 3.8 36.2 1.0 O A:GLY133 3.9 35.9 1.0 CZ A:PHE369 4.2 39.4 1.0 C A:GLY133 4.3 36.1 1.0 CG A:ASN385 4.4 41.2 1.0 CD1 A:PHE369 4.4 39.8 1.0 CE A:LYS367 4.6 50.5 1.0 CG A:HIS132 4.6 36.1 1.0 CA A:GLY133 4.8 35.0 1.0 CA A:LYS367 4.9 45.8 1.0 N A:LYS134 5.0 37.2 1.0 CB A:ASN385 5.0 39.9 1.0

Fluorine binding site 2 out of 2 in the Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Tuberculosis DPRE1 in Complex with Inhibitor TCA481 within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:76.1 occ:1.00 F16 B:9T2502 0.0 76.1 1.0 C16 B:9T2502 1.4 77.3 1.0 C17 B:9T2502 2.4 76.8 1.0 S15 B:9T2502 2.8 76.7 1.0 CD2 B:HIS132 3.2 39.6 1.0 ND2 B:ASN385 3.3 49.8 1.0 CG B:LYS367 3.5 49.9 1.0 CE1 B:PHE369 3.5 39.9 1.0 NE2 B:HIS132 3.5 40.6 1.0 CD B:LYS367 3.6 52.2 1.0 C18 B:9T2502 3.6 79.2 1.0 CB B:LYS367 3.6 47.8 1.0 C14 B:9T2502 3.9 79.2 1.0 O B:GLY133 4.0 40.5 1.0 CZ B:PHE369 4.1 38.6 1.0 CG B:ASN385 4.2 51.0 1.0 C B:GLY133 4.5 41.5 1.0 CG B:HIS132 4.5 39.0 1.0 CD1 B:PHE369 4.5 39.8 1.0 NE2 B:GLN336 4.7 46.2 1.0 CE B:LYS367 4.8 50.8 1.0 CE1 B:HIS132 4.8 41.4 1.0 CB B:ASN385 4.9 50.0 1.0 OD1 B:ASN385 4.9 50.7 1.0 CA B:GLY133 4.9 42.6 1.0 C19 B:9T2502 5.0 83.3 1.0

R.Liu, X.Lyu, S.M.Batt, M.H.Hsu, M.B.Harbut, C.Vilcheze, B.Cheng, K.Ajayi, B.Yang, Y.Yang, H.Guo, C.Lin, F.Gan, C.Wang, S.G.Franzblau, W.R.Jacobs, G.S.Besra, E.F.Johnson, M.Petrassi, A.K.Chatterjee, K.Futterer, F.Wang. Determinants of the Inhibition of DPRE1 and CYP2C9 By Antitubercular Thiophenes. Angew. Chem. Int. Ed. Engl. V. 56 13011 2017.
ISSN: ESSN 1521-3773
PubMed: 28815830
DOI: 10.1002/ANIE.201707324