Fluorine in PDB 3i6c: Structure-Based Design of Novel PIN1 Inhibitors (II)

All present enzymatic activity of Structure-Based Design of Novel PIN1 Inhibitors (II):
5.2.1.8;

The structure of Structure-Based Design of Novel PIN1 Inhibitors (II), PDB code: 3i6c 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)	10.00 / 1.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.967, 36.648, 51.293, 90.00, 100.99, 90.00
R / Rfree (%)	16.4 / 21.4

The binding sites of Fluorine atom in the Structure-Based Design of Novel PIN1 Inhibitors (II) (pdb code 3i6c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure-Based Design of Novel PIN1 Inhibitors (II), PDB code: 3i6c:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure-Based Design of Novel PIN1 Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Design of Novel PIN1 Inhibitors (II) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:39.6 occ:1.00 F1 A:GIA301 0.0 39.6 1.0 C1 A:GIA301 1.4 38.9 1.0 C2 A:GIA301 2.3 38.1 1.0 C6 A:GIA301 2.4 38.8 1.0 O A:HOH182 3.2 30.6 1.0 N A:GLN131 3.4 12.4 1.0 C3 A:GIA301 3.5 40.6 1.0 CB A:PHE134 3.6 11.4 1.0 CB A:GLN131 3.6 14.9 1.0 C5 A:GIA301 3.7 40.6 1.0 CG A:PHE134 3.7 9.5 1.0 CG A:GLN131 3.8 18.5 1.0 CB A:MET130 4.0 14.3 1.0 C4 A:GIA301 4.1 42.8 1.0 CA A:GLN131 4.1 13.6 1.0 CD2 A:PHE134 4.1 10.3 1.0 CD1 A:PHE134 4.3 10.0 1.0 CD A:GLN131 4.3 24.9 1.0 C A:MET130 4.3 11.7 1.0 CA A:MET130 4.3 12.1 1.0 NE2 A:GLN131 4.4 34.8 1.0 SD A:MET130 4.4 28.9 1.0 CG2 A:THR152 4.5 12.5 1.0 O A:GLN131 4.6 13.1 1.0 CE1 A:HIS157 4.7 9.7 1.0 CG A:MET130 4.8 16.4 1.0 C A:GLN131 4.9 13.2 1.0 CE2 A:PHE134 4.9 10.4 1.0 NE2 A:HIS157 4.9 9.8 1.0 CB A:THR152 5.0 10.1 1.0 OG1 A:THR152 5.0 11.1 1.0

Fluorine binding site 2 out of 3 in the Structure-Based Design of Novel PIN1 Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Based Design of Novel PIN1 Inhibitors (II) within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:17.4 occ:1.00 F1 A:GIA303 0.0 17.4 1.0 C1 A:GIA303 1.4 15.8 1.0 C2 A:GIA303 2.3 14.2 1.0 C6 A:GIA303 2.4 18.5 1.0 C3 A:GIA303 3.6 13.8 1.0 C5 A:GIA303 3.6 18.6 1.0 NH2 A:ARG74 3.9 12.7 1.0 C4 A:GIA303 4.1 18.9 1.0 CZ A:ARG74 4.8 11.3 1.0 C7 A:GIA303 4.9 19.1 1.0 N12 A:GIA303 5.0 22.9 1.0

Fluorine binding site 3 out of 3 in the Structure-Based Design of Novel PIN1 Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure-Based Design of Novel PIN1 Inhibitors (II) within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:36.8 occ:1.00 F1 B:GIA302 0.0 36.8 1.0 C1 B:GIA302 1.4 26.8 1.0 C2 B:GIA302 2.3 27.8 1.0 C6 B:GIA302 2.4 27.2 1.0 CB B:PHE134 3.5 24.7 1.0 C3 B:GIA302 3.5 26.9 1.0 C5 B:GIA302 3.7 25.4 1.0 CG B:PHE134 3.7 22.9 1.0 CD2 B:PHE134 3.8 20.7 1.0 CB B:GLN131 3.9 39.7 1.0 CE1 B:HIS157 3.9 16.6 1.0 OG B:SER154 4.0 27.4 1.0 C4 B:GIA302 4.0 26.4 1.0 NE2 B:HIS157 4.3 17.0 1.0 CB B:SER154 4.5 22.9 1.0 CD1 B:PHE134 4.6 22.1 1.0 CE2 B:PHE134 4.7 19.8 1.0 N B:GLN131 4.7 42.1 1.0 OG1 B:THR152 4.9 20.0 1.0 CA B:PHE134 4.9 26.1 1.0 CA B:GLN131 4.9 38.2 1.0 ND1 B:HIS157 5.0 15.4 1.0

L.Dong, J.Marakovits, X.Hou, C.Guo, S.Greasley, E.Dagostino, R.Ferre, M.C.Johnson, E.Kraynov, J.Thomson, V.Pathak, B.W.Murray. Structure-Based Design of Novel Human PIN1 Inhibitors (II). Bioorg.Med.Chem.Lett. V. 20 2210 2010.
ISSN: ISSN 0960-894X
PubMed: 20207139
DOI: 10.1016/J.BMCL.2010.02.033