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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: Thu Aug 1 04:02:17 2024

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