Fluorine in PDB 6d4w: M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 35 (VCC620637)

All present enzymatic activity of M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 35 (VCC620637):
1.1.1.205;

The structure of M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 35 (VCC620637), PDB code: 6d4w was solved by D.B.Ascher, A.Pacitto, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.93 / 1.80
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	88.750, 88.750, 84.610, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.7

The binding sites of Fluorine atom in the M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 35 (VCC620637) (pdb code 6d4w). 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 GUAB2 Delta-Cbs in Complex with Inhibitor Compound 35 (VCC620637), PDB code: 6d4w:

Fluorine binding site 1 out of 1 in the M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 35 (VCC620637)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 35 (VCC620637) within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:35.0 occ:1.00 F01 A:FWJ402 0.0 35.0 1.0 C02 A:FWJ402 1.3 35.6 1.0 C29 A:FWJ402 2.3 50.8 1.0 C03 A:FWJ402 2.4 30.9 1.0 O A:HOH677 3.4 31.8 1.0 C28 A:FWJ402 3.6 47.1 1.0 ND1 A:HIS146 3.6 22.4 0.3 ND1 A:HIS146 3.6 22.4 0.7 C04 A:FWJ402 3.7 31.7 1.0 CB A:HIS146 3.7 22.4 0.3 CB A:HIS146 3.7 22.4 0.7 CG A:HIS146 4.0 20.3 0.3 CG A:HIS146 4.1 20.2 0.7 C05 A:FWJ402 4.1 39.4 1.0 O A:HOH629 4.6 42.9 1.0 CE1 A:HIS146 4.7 18.8 0.3 CE1 A:HIS146 4.7 18.7 0.7

V.Singh, A.Pacitto, S.Donini, D.M.Ferraris, S.Boros, E.Illyes, B.Szokol, M.Rizzi, T.L.Blundell, D.B.Ascher, J.Pato, V.Mizrahi. Synthesis and Structure-Activity Relationship of 1-(5-Isoquinolinesulfonyl)Piperazine Analogues As Inhibitors of Mycobacterium Tuberculosis Impdh. Eur.J.Med.Chem. V. 174 309 2019.
ISSN: ISSN 0223-5234
PubMed: 31055147
DOI: 10.1016/J.EJMECH.2019.04.027