Fluorine in PDB 2y2f: Crystal Structure of Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design

The structure of Crystal Structure of Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design, PDB code: 2y2f was solved by G.T.Lountos, M.Bahta, B.Dyas, R.G.Ulrich, D.S.Waugh, T.R.Burke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.243, 55.480, 100.081, 90.00, 90.00, 90.00
R / Rfree (%)	16.457 / 21.007

The binding sites of Fluorine atom in the Crystal Structure of Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design (pdb code 2y2f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design, PDB code: 2y2f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design


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 Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design within 5.0Å range: probe atom residue distance (Å) B Occ A:F1469 b:15.4 occ:1.00 FAG A:YI11469 0.0 15.4 1.0 CAE A:YI11469 1.3 15.1 1.0 FAF A:YI11469 2.2 17.4 1.0 CAH A:YI11469 2.3 15.6 1.0 CAI A:YI11469 2.6 14.8 1.0 PAB A:YI11469 2.6 13.8 1.0 O A:HOH2274 2.9 13.1 1.0 OE1 A:GLN446 3.0 17.7 1.0 OAD A:YI11469 3.0 10.2 1.0 OAA A:YI11469 3.1 11.3 1.0 CD A:GLN446 3.4 15.5 1.0 CAJ A:YI11469 3.6 15.3 1.0 CG A:GLN446 3.8 16.5 1.0 OAC A:YI11469 3.8 11.1 1.0 CAM A:YI11469 4.0 16.6 1.0 N A:GLY408 4.1 11.1 1.0 CB A:GLN446 4.1 15.1 1.0 CA A:GLY408 4.1 10.4 1.0 CG A:GLN357 4.2 19.1 1.0 NE2 A:GLN446 4.2 17.0 1.0 CG2 A:VAL407 4.3 10.1 1.0 N A:GLN357 4.5 15.3 1.0 CAQ A:YI11469 4.6 23.0 1.0 CAK A:YI11469 4.7 17.5 1.0 CAL A:YI11469 4.8 14.8 1.0 CA A:GLN357 4.8 15.7 1.0 CAN A:YI11469 4.8 21.6 1.0 CB A:ALA405 4.9 9.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design


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 Yersinia Pestis Yoph in Complex with An Aminooxy-Containing Platform Compound For Inhibitor Design within 5.0Å range: probe atom residue distance (Å) B Occ A:F1469 b:17.4 occ:1.00 FAF A:YI11469 0.0 17.4 1.0 CAE A:YI11469 1.3 15.1 1.0 FAG A:YI11469 2.2 15.4 1.0 CAH A:YI11469 2.3 15.6 1.0 PAB A:YI11469 2.5 13.8 1.0 OAD A:YI11469 2.8 10.2 1.0 CAJ A:YI11469 2.8 15.3 1.0 OAC A:YI11469 3.0 11.1 1.0 O A:HOH2274 3.1 13.1 1.0 CAI A:YI11469 3.5 14.8 1.0 N A:GLN357 3.5 15.3 1.0 NH2 A:ARG409 3.5 10.2 1.0 CB A:ASP356 3.6 17.4 1.0 CA A:ASP356 3.8 16.5 1.0 OAA A:YI11469 3.8 11.3 1.0 CG A:GLN357 3.9 19.1 1.0 NE A:ARG409 4.0 10.1 1.0 CZ A:ARG409 4.1 10.3 1.0 O A:HOH2189 4.1 34.8 1.0 C A:ASP356 4.1 15.8 1.0 CAK A:YI11469 4.1 17.5 1.0 CA A:GLN357 4.4 15.7 1.0 OE1 A:GLN446 4.4 17.7 1.0 CAM A:YI11469 4.6 16.6 1.0 OD2 A:ASP356 4.7 23.9 1.0 CG A:ASP356 4.8 19.6 1.0 CB A:GLN357 4.8 16.8 1.0 CAL A:YI11469 4.9 14.8 1.0

M.Bahta, G.T.Lountos, B.Dyas, S.Kim, R.G.Ulrich, D.S.Waugh, T.R.Burke. Utilization of Nitrophenylphosphates and Oxime- Based Ligation For the Development of Nanomolar Affinity Inhibitors of the Yersinia Pestis Outer Protein H (Yoph) Phosphatase. J.Med.Chem. V. 54 2933 2011.
ISSN: ISSN 0022-2623
PubMed: 21443195
DOI: 10.1021/JM200022G