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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

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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

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