Fluorine in PDB 4tyo: Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor.

All present enzymatic activity of Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor.:
5.2.1.8;

The structure of Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor., PDB code: 4tyo was solved by S.E.Greasley, R.A.Ferre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.26 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.559, 36.525, 51.251, 90.00, 100.82, 90.00
R / Rfree (%)	18.7 / 21.1

The binding sites of Fluorine atom in the Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor. (pdb code 4tyo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor., PDB code: 4tyo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:26.8 occ:1.00 F1 A:39X201 0.0 26.8 1.0 C17 A:39X201 1.4 27.8 1.0 C16 A:39X201 2.3 28.1 1.0 C18 A:39X201 2.4 25.9 1.0 H13 A:39X201 2.6 25.0 1.0 H12 A:39X201 2.6 28.6 1.0 CB A:PHE134 3.1 20.2 1.0 N A:GLN131 3.3 22.6 1.0 CG A:PHE134 3.3 20.9 1.0 O A:HOH349 3.4 34.8 1.0 CB A:GLN131 3.6 25.0 1.0 C14 A:39X201 3.6 27.0 1.0 C19 A:39X201 3.6 24.1 1.0 CG A:GLN131 3.7 36.8 1.0 CD2 A:PHE134 3.8 22.1 1.0 CD1 A:PHE134 3.9 21.4 1.0 CB A:MET130 3.9 24.1 1.0 CA A:GLN131 4.0 22.8 1.0 C15 A:39X201 4.1 24.7 1.0 CG2 A:THR152 4.1 19.9 1.0 O A:GLN131 4.2 23.7 1.0 C A:MET130 4.3 24.6 1.0 CA A:MET130 4.3 22.9 1.0 SD A:MET130 4.5 33.0 1.0 CE1 A:HIS157 4.5 20.7 1.0 H14 A:39X201 4.5 23.5 1.0 CA A:PHE134 4.6 18.7 1.0 C A:GLN131 4.6 26.8 1.0 CE2 A:PHE134 4.6 23.7 1.0 CG A:MET130 4.7 27.6 1.0 NE2 A:HIS157 4.7 21.5 1.0 CB A:THR152 4.7 21.2 1.0 CE1 A:PHE134 4.8 21.6 1.0 N2 A:39X201 4.9 26.5 1.0 OG1 A:THR152 4.9 21.6 1.0

Fluorine binding site 2 out of 2 in the Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ppiase in Complex with A Non-Phosphate Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:26.1 occ:1.00 F1 B:39X201 0.0 26.1 1.0 C17 B:39X201 1.4 24.2 1.0 C16 B:39X201 2.3 25.1 1.0 C18 B:39X201 2.3 24.8 1.0 H13 B:39X201 2.6 24.3 1.0 H12 B:39X201 2.6 26.1 1.0 CB B:PHE134 3.0 25.3 1.0 CG B:PHE134 3.2 25.5 1.0 N B:GLN131 3.4 22.8 1.0 O3 B:GOL202 3.5 24.8 1.0 C14 B:39X201 3.6 24.2 1.0 CB B:GLN131 3.6 25.6 1.0 C19 B:39X201 3.6 24.0 1.0 CD2 B:PHE134 3.7 25.7 1.0 CD1 B:PHE134 3.8 25.5 1.0 CB B:MET130 3.8 25.2 1.0 C3 B:GOL202 3.8 25.2 1.0 CA B:GLN131 4.0 24.1 1.0 C15 B:39X201 4.1 23.5 1.0 O B:GLN131 4.1 28.1 1.0 CG B:GLN131 4.1 26.1 1.0 C B:MET130 4.2 27.4 1.0 CA B:MET130 4.3 24.1 1.0 SD B:MET130 4.3 28.4 1.0 H14 B:39X201 4.5 23.3 1.0 CD B:GLN131 4.5 29.0 1.0 CA B:PHE134 4.5 24.9 1.0 C B:GLN131 4.6 29.8 1.0 CE2 B:PHE134 4.6 28.2 1.0 CG B:MET130 4.7 27.3 1.0 CE1 B:PHE134 4.7 25.5 1.0 CE1 B:HIS157 4.7 22.7 1.0 NE2 B:GLN131 4.7 23.5 1.0 CG2 B:THR152 4.8 35.8 1.0 N2 B:39X201 4.9 23.6 1.0

C.Guo, X.Hou, L.Dong, J.Marakovits, S.Greasley, E.Dagostino, R.Ferre, M.Catherine Johnson, P.S.Humphries, H.Li, G.D.Paderes, J.Piraino, E.Kraynov, B.W.Murray. Structure-Based Design of Novel Human PIN1 Inhibitors (III): Optimizing Affinity Beyond the Phosphate Recognition Pocket. Bioorg.Med.Chem.Lett. V. 24 4187 2014.
ISSN: ESSN 1464-3405
PubMed: 25091930
DOI: 10.1016/J.BMCL.2014.07.044