Fluorine in PDB 5k4z: M. Thermoresistible Impdh in Complex with Imp and Compound 6

All present enzymatic activity of M. Thermoresistible Impdh in Complex with Imp and Compound 6:
1.1.1.205;

The structure of M. Thermoresistible Impdh in Complex with Imp and Compound 6, PDB code: 5k4z was solved by A.Pacitto, D.B.Ascher, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.63 / 1.64
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	89.270, 89.270, 84.760, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 20

The binding sites of Fluorine atom in the M. Thermoresistible Impdh in Complex with Imp and Compound 6 (pdb code 5k4z). 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 M. Thermoresistible Impdh in Complex with Imp and Compound 6, PDB code: 5k4z:

Fluorine binding site 1 out of 1 in the M. Thermoresistible Impdh in Complex with Imp and Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of M. Thermoresistible Impdh in Complex with Imp and Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:48.2 occ:1.00 F A:6Q8402 0.0 48.2 1.0 C27 A:6Q8402 1.3 50.9 1.0 C28 A:6Q8402 2.4 47.0 1.0 C26 A:6Q8402 2.4 45.2 1.0 CG A:ASN149 3.1 43.4 1.0 OD1 A:ASN149 3.2 44.6 1.0 ND2 A:ASN149 3.5 43.7 1.0 CB A:ASN149 3.5 44.1 1.0 C29 A:6Q8402 3.6 40.7 1.0 C25 A:6Q8402 3.6 44.0 1.0 CG2 A:VAL152 3.6 37.9 1.0 CB A:LYS151 3.9 40.5 1.0 C24 A:6Q8402 4.1 45.4 1.0 CG2 A:VAL121 4.2 41.4 1.0 N A:VAL152 4.5 41.2 1.0 O A:HIS146 4.8 28.5 1.0 CA A:LYS151 4.9 43.2 1.0 CB A:VAL152 4.9 39.5 1.0 CA A:ASN149 5.0 40.2 1.0

Y.Park, A.Pacitto, T.Bayliss, L.A.Cleghorn, Z.Wang, T.Hartman, K.Arora, T.R.Ioerger, J.Sacchettini, M.Rizzi, S.Donini, T.L.Blundell, D.B.Ascher, K.Rhee, A.Breda, N.Zhou, V.Dartois, S.R.Jonnala, L.E.Via, V.Mizrahi, O.Epemolu, L.Stojanovski, F.Simeons, M.Osuna-Cabello, L.Ellis, C.J.Mackenzie, A.R.Smith, S.H.Davis, D.Murugesan, K.I.Buchanan, P.A.Turner, M.Huggett, F.Zuccotto, M.J.Rebollo-Lopez, M.J.Lafuente-Monasterio, O.Sanz, G.S.Diaz, J.Lelievre, L.Ballell, C.Selenski, M.Axtman, S.Ghidelli-Disse, H.Pflaumer, M.Bosche, G.Drewes, G.M.Freiberg, M.D.Kurnick, M.Srikumaran, D.J.Kempf, S.R.Green, P.C.Ray, K.Read, P.Wyatt, C.E.Barry, H.I.Boshoff. Essential But Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase As Potential Leads Against Mycobacterium Tuberculosis. Acs Infect Dis V. 3 18 2017.
ISSN: ESSN 2373-8227
PubMed: 27704782
DOI: 10.1021/ACSINFECDIS.6B00103