Atomistry » Fluorine » PDB 5sb0-5sjo » 5sha
Atomistry »
  Fluorine »
    PDB 5sb0-5sjo »
      5sha »

Fluorine in PDB 5sha: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sha was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.32 / 2.24
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.647, 134.647, 235.144, 90, 90, 120
R / Rfree (%) 16.9 / 22.5

Other elements in 5sha:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine also contains other interesting chemical elements:

Zinc (Zn) 4 atoms
Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine (pdb code 5sha). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sha:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 1 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:63.7
occ:1.00
 F26 A:JBV803 0.0 63.7 1.0
C25 A:JBV803 1.4 62.9 1.0
F27 A:JBV803 2.0 74.9 1.0
C22 A:JBV803 2.4 57.2 1.0
C21 A:JBV803 2.9 53.6 1.0
CB A:PRO712 3.4 56.0 1.0
C23 A:JBV803 3.8 53.3 1.0
N19 A:JBV803 4.3 47.8 1.0
CB A:GLU721 4.3 56.3 1.0
CG A:PRO712 4.3 56.0 1.0
CA A:PRO712 4.6 54.0 1.0
C24 A:JBV803 4.6 46.7 1.0
CD A:LYS718 4.7 74.5 1.0
C A:PRO712 4.7 47.1 1.0
CG A:GLU721 4.8 68.8 1.0
O A:HOH940 4.9 49.8 1.0
O A:PRO712 5.0 43.1 1.0

Fluorine binding site 2 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 2 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:74.9
occ:1.00
 F27 A:JBV803 0.0 74.9 1.0
C25 A:JBV803 1.4 62.9 1.0
F26 A:JBV803 2.0 63.7 1.0
C22 A:JBV803 2.5 57.2 1.0
CB A:GLU721 2.9 56.3 1.0
CG A:GLU721 3.2 68.8 1.0
C23 A:JBV803 3.3 53.3 1.0
CB A:LYS718 3.4 55.3 1.0
CG A:LYS718 3.4 68.1 1.0
CD A:LYS718 3.7 74.5 1.0
C21 A:JBV803 3.8 53.6 1.0
O A:LYS718 4.0 57.4 1.0
CA A:GLU721 4.3 53.9 1.0
CE A:LYS718 4.3 81.0 1.0
CB A:PRO712 4.3 56.0 1.0
CA A:LYS718 4.5 49.4 1.0
CD A:GLU721 4.6 77.4 1.0
C24 A:JBV803 4.6 46.7 1.0
O A:GLU721 4.7 48.5 1.0
C A:LYS718 4.8 51.3 1.0
C A:GLU721 4.8 50.9 1.0
N19 A:JBV803 4.8 47.8 1.0
N A:GLU721 4.9 51.4 1.0
O A:PRO712 4.9 43.1 1.0
OE1 A:GLU721 5.0 73.2 1.0

Fluorine binding site 3 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 3 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:63.8
occ:1.00
 F26 B:JBV803 0.0 63.8 1.0
C25 B:JBV803 1.4 60.5 1.0
F27 B:JBV803 2.2 78.3 1.0
C22 B:JBV803 2.5 55.2 1.0
C21 B:JBV803 2.9 45.3 1.0
CB B:PRO712 3.2 54.6 1.0
OE1 B:GLU721 3.4 72.8 1.0
C23 B:JBV803 3.8 49.9 1.0
CG B:PRO712 4.2 49.1 1.0
N19 B:JBV803 4.3 45.2 1.0
CD B:LYS718 4.4 62.1 1.0
CA B:PRO712 4.4 48.2 1.0
C B:PRO712 4.5 45.5 1.0
CD B:GLU721 4.6 82.6 1.0
O B:PRO712 4.6 43.3 1.0
CB B:GLU721 4.7 63.0 1.0
C24 B:JBV803 4.8 48.4 1.0
CB B:LYS718 4.9 46.0 1.0
CG B:LYS718 5.0 48.2 1.0
N B:MET713 5.0 42.8 1.0

Fluorine binding site 4 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 4 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:78.3
occ:1.00
 F27 B:JBV803 0.0 78.3 1.0
C25 B:JBV803 1.4 60.5 1.0
F26 B:JBV803 2.2 63.8 1.0
C22 B:JBV803 2.4 55.2 1.0
C23 B:JBV803 2.8 49.9 1.0
C21 B:JBV803 2.9 45.3 1.0
CB B:GLU721 3.2 63.0 1.0
O B:GLU721 3.2 53.9 1.0
OE1 B:GLU721 3.3 72.8 1.0
N19 B:JBV803 3.8 45.2 1.0
C24 B:JBV803 3.9 48.4 1.0
C B:GLU721 4.0 58.8 1.0
CD B:GLU721 4.2 82.6 1.0
CG B:GLU721 4.2 75.3 1.0
CA B:GLU721 4.2 54.2 1.0
N B:GLY725 4.4 44.8 1.0
CA B:GLY725 4.5 44.9 1.0
CB B:GLN724 4.8 44.8 1.0
C17 B:JBV803 4.8 42.7 1.0

Fluorine binding site 5 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 5 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:70.5
occ:1.00
 F26 C:JBV803 0.0 70.5 1.0
C25 C:JBV803 1.4 72.0 1.0
F27 C:JBV803 2.2 71.3 1.0
C22 C:JBV803 2.4 58.9 1.0
C21 C:JBV803 2.9 48.3 1.0
CB C:PRO712 3.3 63.4 1.0
OE1 C:GLU721 3.4 73.0 1.0
C23 C:JBV803 3.8 52.5 1.0
CG C:PRO712 4.2 58.8 1.0
N19 C:JBV803 4.3 45.1 1.0
CD C:GLU721 4.4 80.4 1.0
CB C:GLU721 4.4 60.6 1.0
CA C:PRO712 4.5 53.1 1.0
C24 C:JBV803 4.6 50.6 1.0
C C:PRO712 4.6 50.2 1.0
CG C:LYS718 4.7 74.2 1.0
O C:PRO712 4.7 48.3 1.0
CB C:LYS718 4.8 59.4 1.0
CD C:LYS718 5.0 83.5 1.0

Fluorine binding site 6 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 6 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:71.3
occ:1.00
 F27 C:JBV803 0.0 71.3 1.0
C25 C:JBV803 1.4 72.0 1.0
F26 C:JBV803 2.2 70.5 1.0
C22 C:JBV803 2.5 58.9 1.0
C21 C:JBV803 3.0 48.3 1.0
O C:GLU721 3.0 52.0 1.0
C23 C:JBV803 3.1 52.5 1.0
CB C:GLU721 3.1 60.6 1.0
OE1 C:GLU721 3.5 73.0 1.0
C24 C:JBV803 3.6 50.6 1.0
C C:GLU721 3.8 55.9 1.0
N19 C:JBV803 3.8 45.1 1.0
CA C:GLU721 4.0 60.6 1.0
CG C:GLU721 4.2 69.8 1.0
CD C:GLU721 4.2 80.4 1.0
N C:GLY725 4.2 48.8 1.0
CA C:GLY725 4.3 43.5 1.0
CB C:GLN724 4.7 56.5 1.0
C17 C:JBV803 4.8 49.3 1.0
C C:GLN724 4.9 51.6 1.0
N C:VAL722 4.9 50.3 1.0

Fluorine binding site 7 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 7 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:84.8
occ:1.00
 F26 D:JBV803 0.0 84.8 1.0
C25 D:JBV803 1.4 77.7 1.0
F27 D:JBV803 2.1 81.7 1.0
C22 D:JBV803 2.5 63.8 1.0
C21 D:JBV803 2.9 56.8 1.0
CB D:PRO712 3.5 59.2 1.0
OE1 D:GLU721 3.5 82.3 1.0
C23 D:JBV803 3.8 64.5 1.0
N19 D:JBV803 4.2 50.4 1.0
CG D:PRO712 4.4 62.7 1.0
CD D:GLU721 4.5 83.2 1.0
CB D:GLU721 4.7 67.2 1.0
CA D:PRO712 4.7 58.1 1.0
C24 D:JBV803 4.7 60.0 1.0
C D:PRO712 4.8 54.5 1.0
CD D:LYS718 4.8 79.5 1.0
O D:PRO712 4.8 50.7 1.0

Fluorine binding site 8 out of 8 in 5sha

Go back to Fluorine Binding Sites List in 5sha
Fluorine binding site 8 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:81.7
occ:1.00
 F27 D:JBV803 0.0 81.7 1.0
C25 D:JBV803 1.4 77.7 1.0
F26 D:JBV803 2.1 84.8 1.0
C22 D:JBV803 2.4 63.8 1.0
C23 D:JBV803 2.9 64.5 1.0
CB D:GLU721 3.1 67.2 1.0
O D:GLU721 3.1 67.4 1.0
C21 D:JBV803 3.2 56.8 1.0
OE1 D:GLU721 3.2 82.3 1.0
N19 D:JBV803 3.7 50.4 1.0
C D:GLU721 3.9 67.7 1.0
CD D:GLU721 3.9 83.2 1.0
C24 D:JBV803 4.0 60.0 1.0
CG D:GLU721 4.0 71.2 1.0
CA D:GLU721 4.1 63.2 1.0
N D:GLY725 4.3 68.8 1.0
CA D:GLY725 4.4 59.0 1.0
CB D:GLN724 4.5 70.4 1.0
C D:GLN724 4.9 65.4 1.0
C17 D:JBV803 4.9 55.4 1.0
OE2 D:GLU721 5.0 88.3 1.0
N D:VAL722 5.0 65.5 1.0

Reference:

A.Flohr, D.Schlatter, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human Phosphodiesterase 10 Complex To Be Published.
Page generated: Thu Aug 1 14:20:58 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy