Atomistry » Fluorine » PDB 4rx0-4u7z » 4tyo
Atomistry »
  Fluorine »
    PDB 4rx0-4u7z »
      4tyo »

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

Enzymatic activity of 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;

Protein crystallography data

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

Fluorine Binding Sites:

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 4tyo

Go back to Fluorine Binding Sites List in 4tyo
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 4tyo

Go back to Fluorine Binding Sites List in 4tyo
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

Reference:

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
Page generated: Sun Dec 13 12:12:40 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy