Atomistry » Fluorine » PDB 4mm9-4ncg » 4muw
Atomistry »
  Fluorine »
    PDB 4mm9-4ncg »
      4muw »

Fluorine in PDB 4muw: Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor

Enzymatic activity of Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor

All present enzymatic activity of Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor, PDB code: 4muw was solved by S.Chmait, S.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.19 / 2.64
Space group F 2 3
Cell size a, b, c (Å), α, β, γ (°) 252.659, 252.659, 252.659, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 19.6

Other elements in 4muw:

The structure of Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor (pdb code 4muw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor, PDB code: 4muw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4muw

Go back to Fluorine Binding Sites List in 4muw
Fluorine binding site 1 out of 4 in the Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor


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 PDE10A with Novel Keto-Benzimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1012

b:55.9
occ:1.00
F27 A:2F41012 0.0 55.9 1.0
C26 A:2F41012 1.3 49.2 1.0
C28 A:2F41012 2.3 51.2 1.0
C25 A:2F41012 2.3 47.4 1.0
F29 A:2F41012 2.7 50.3 1.0
CB A:PRO702 3.3 59.5 1.0
CB A:GLU711 3.5 59.9 1.0
C24 A:2F41012 3.6 49.5 1.0
C30 A:2F41012 3.6 52.1 1.0
OE2 A:GLU711 3.8 61.9 1.0
O A:PRO702 3.8 54.5 1.0
CB A:LYS708 3.8 66.1 1.0
C A:PRO702 4.0 57.4 1.0
CD A:GLU711 4.0 62.0 1.0
C23 A:2F41012 4.1 52.2 1.0
CA A:PRO702 4.2 58.9 1.0
O A:LYS708 4.2 64.4 1.0
CD A:LYS708 4.3 69.5 1.0
O A:GLU711 4.4 55.2 1.0
CG A:GLU711 4.4 61.1 1.0
OE1 A:GLU711 4.5 61.1 1.0
CG A:LYS708 4.5 69.1 1.0
CG A:PRO702 4.6 60.1 1.0
C A:GLU711 4.6 56.5 1.0
N A:MET703 4.6 59.2 1.0
CA A:GLU711 4.6 59.8 1.0
N31 A:2F41012 4.9 54.1 1.0

Fluorine binding site 2 out of 4 in 4muw

Go back to Fluorine Binding Sites List in 4muw
Fluorine binding site 2 out of 4 in the Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor


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 PDE10A with Novel Keto-Benzimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1012

b:50.3
occ:1.00
F29 A:2F41012 0.0 50.3 1.0
C28 A:2F41012 1.3 51.2 1.0
C26 A:2F41012 2.3 49.2 1.0
C30 A:2F41012 2.4 52.1 1.0
F27 A:2F41012 2.7 55.9 1.0
N31 A:2F41012 3.0 54.1 1.0
O A:HOH1185 3.4 49.5 1.0
CB A:PRO702 3.4 59.5 1.0
C25 A:2F41012 3.6 47.4 1.0
C23 A:2F41012 3.6 52.2 1.0
N A:MET703 4.0 59.2 1.0
C24 A:2F41012 4.1 49.5 1.0
C A:PRO702 4.1 57.4 1.0
CG A:PRO702 4.1 60.1 1.0
C21 A:2F41012 4.3 55.9 1.0
CA A:PRO702 4.4 58.9 1.0
CA A:MET703 4.6 61.0 1.0
N22 A:2F41012 4.6 54.2 1.0
O A:PRO702 4.6 54.5 1.0
CD A:PRO702 4.8 58.5 1.0
CA A:GLY715 4.8 51.0 1.0

Fluorine binding site 3 out of 4 in 4muw

Go back to Fluorine Binding Sites List in 4muw
Fluorine binding site 3 out of 4 in the Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F810

b:55.4
occ:1.00
F27 B:2F4810 0.0 55.4 1.0
C26 B:2F4810 1.3 55.3 1.0
C28 B:2F4810 2.3 53.9 1.0
C25 B:2F4810 2.4 53.0 1.0
F29 B:2F4810 2.6 53.0 1.0
CB B:GLU711 3.4 65.1 1.0
CB B:PRO702 3.4 65.1 1.0
C30 B:2F4810 3.6 55.1 1.0
C24 B:2F4810 3.6 51.3 1.0
OE2 B:GLU711 3.7 67.7 1.0
O B:HOH911 3.7 43.0 1.0
CB B:LYS708 3.8 62.0 1.0
O B:PRO702 3.9 58.6 1.0
CD B:GLU711 4.0 68.9 1.0
O B:GLU711 4.0 58.8 1.0
C B:PRO702 4.0 61.1 1.0
O B:LYS708 4.1 64.6 1.0
C23 B:2F4810 4.1 54.5 1.0
CA B:PRO702 4.3 63.8 1.0
CG B:GLU711 4.3 67.7 1.0
C B:GLU711 4.3 59.0 1.0
CA B:GLU711 4.5 63.0 1.0
OE1 B:GLU711 4.6 69.4 1.0
CG B:PRO702 4.6 65.5 1.0
N B:MET703 4.6 60.9 1.0
CG B:LYS708 4.6 63.9 1.0
CD B:LYS708 4.6 66.6 1.0
N31 B:2F4810 4.8 53.1 1.0
C B:LYS708 4.9 62.7 1.0
CA B:LYS708 5.0 61.8 1.0

Fluorine binding site 4 out of 4 in 4muw

Go back to Fluorine Binding Sites List in 4muw
Fluorine binding site 4 out of 4 in the Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F810

b:53.0
occ:1.00
F29 B:2F4810 0.0 53.0 1.0
C28 B:2F4810 1.3 53.9 1.0
C26 B:2F4810 2.3 55.3 1.0
C30 B:2F4810 2.3 55.1 1.0
F27 B:2F4810 2.6 55.4 1.0
N31 B:2F4810 2.9 53.1 1.0
C25 B:2F4810 3.5 53.0 1.0
C23 B:2F4810 3.5 54.5 1.0
O B:HOH911 3.7 43.0 1.0
CB B:PRO702 3.7 65.1 1.0
C24 B:2F4810 4.0 51.3 1.0
N B:MET703 4.1 60.9 1.0
C21 B:2F4810 4.2 55.8 1.0
C B:PRO702 4.3 61.1 1.0
CA B:GLY715 4.4 57.3 1.0
CG B:PRO702 4.5 65.5 1.0
N22 B:2F4810 4.5 54.7 1.0
CA B:PRO702 4.6 63.8 1.0
CA B:MET703 4.6 60.2 1.0
O B:PRO702 4.7 58.6 1.0
O B:GLU711 4.9 58.8 1.0
O B:HOH936 4.9 40.6 1.0

Reference:

E.Hu, R.K.Kunz, N.Chen, S.Rumfelt, A.Siegmund, K.Andrews, S.Chmait, S.Zhao, C.Davis, H.Chen, D.Lester-Zeiner, J.Ma, C.Biorn, J.Shi, A.Porter, J.Treanor, J.R.Allen. Design, Optimization, and Biological Evaluation of Novel Keto-Benzimidazoles As Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A). J.Med.Chem. V. 56 8781 2013.
ISSN: ISSN 0022-2623
PubMed: 24102193
DOI: 10.1021/JM401234W
Page generated: Sun Dec 13 12:08:36 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy