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Chlorine in PDB 5sei: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sei was solved by C.Joseph, C.Lerner, J.Benz, D.Schlatter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.50 / 2.37
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.211, 135.211, 235.374, 90, 90, 120
R / Rfree (%) 17.2 / 23.5

Other elements in 5sei:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine (pdb code 5sei). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sei:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sei

Go back to Chlorine Binding Sites List in 5sei
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:69.3
occ:1.00
 CL23 A:IFE801 0.0 69.3 1.0
C20 A:IFE801 1.7 56.2 1.0
C19 A:IFE801 2.7 55.6 1.0
C21 A:IFE801 2.7 57.3 1.0
O A:HOH926 3.6 38.2 1.0
OH A:TYR524 3.7 40.6 1.0
OG A:SER677 3.8 63.4 1.0
O A:HOH948 4.0 42.0 1.0
CA A:LEU675 4.0 39.8 1.0
O A:LEU675 4.0 46.0 1.0
CD2 A:LEU675 4.0 48.3 1.0
C22 A:IFE801 4.1 57.6 1.0
N18 A:IFE801 4.1 54.5 1.0
CD1 A:ILE692 4.1 47.8 1.0
CB A:SER677 4.1 53.5 1.0
C A:LEU675 4.2 38.8 1.0
CG1 A:VAL678 4.2 42.2 1.0
O A:ASP674 4.4 38.0 1.0
CZ A:TYR524 4.6 40.2 1.0
C17 A:IFE801 4.6 51.4 1.0
CB A:LEU675 4.6 43.2 1.0
CE2 A:PHE729 4.8 45.1 1.0
N A:SER677 4.8 40.2 1.0
N A:VAL678 4.9 43.5 1.0
CG A:LEU675 4.9 43.2 1.0
CA A:SER677 4.9 46.2 1.0
CZ A:PHE729 4.9 44.5 1.0

Chlorine binding site 2 out of 4 in 5sei

Go back to Chlorine Binding Sites List in 5sei
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl801

b:69.7
occ:1.00
 CL23 B:IFE801 0.0 69.7 1.0
C20 B:IFE801 1.7 58.9 1.0
C19 B:IFE801 2.6 55.8 1.0
C21 B:IFE801 2.8 59.8 1.0
O B:HOH919 3.6 48.5 1.0
OH B:TYR524 3.6 43.5 1.0
CD1 B:ILE692 3.6 53.1 1.0
O B:HOH941 3.9 33.1 1.0
CB B:SER677 3.9 52.5 1.0
O B:LEU675 3.9 38.5 1.0
N18 B:IFE801 4.0 51.3 1.0
CA B:LEU675 4.0 35.6 1.0
C22 B:IFE801 4.1 57.1 1.0
OG B:SER677 4.1 65.7 1.0
CD2 B:LEU675 4.1 44.7 1.0
CG1 B:VAL678 4.2 41.2 1.0
C B:LEU675 4.2 36.7 1.0
CZ B:TYR524 4.4 44.4 1.0
O B:ASP674 4.5 39.4 1.0
C17 B:IFE801 4.5 52.8 1.0
CB B:LEU675 4.6 39.3 1.0
N B:SER677 4.7 48.2 1.0
CA B:SER677 4.8 52.8 1.0
CG1 B:ILE692 4.9 53.7 1.0
N B:VAL678 4.9 46.8 1.0
CE2 B:PHE729 5.0 39.2 1.0
CG B:LEU675 5.0 44.4 1.0

Chlorine binding site 3 out of 4 in 5sei

Go back to Chlorine Binding Sites List in 5sei
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl801

b:56.7
occ:1.00
 CL23 C:IFE801 0.0 56.7 1.0
C20 C:IFE801 1.7 47.8 1.0
C19 C:IFE801 2.7 49.6 1.0
C21 C:IFE801 2.8 55.1 1.0
OG C:SER677 3.0 76.4 1.0
O C:HOH966 3.6 43.1 1.0
OH C:TYR524 3.6 47.5 1.0
O C:HOH905 3.7 37.5 1.0
CD1 C:ILE692 3.9 53.0 1.0
O C:LEU675 4.0 36.0 1.0
CA C:LEU675 4.0 36.9 1.0
N18 C:IFE801 4.1 50.4 1.0
C22 C:IFE801 4.1 54.2 1.0
CD2 C:LEU675 4.2 41.2 1.0
CG1 C:VAL678 4.2 43.5 1.0
C C:LEU675 4.2 34.4 1.0
CB C:SER677 4.3 62.0 1.0
O C:ASP674 4.3 41.0 1.0
CZ C:TYR524 4.5 42.9 1.0
C17 C:IFE801 4.6 53.7 1.0
CB C:LEU675 4.6 41.8 1.0
N C:SER677 4.8 47.2 1.0
CE2 C:PHE729 4.9 44.7 1.0
CE2 C:TYR524 4.9 43.5 1.0
CG1 C:ILE692 5.0 49.8 1.0
N C:VAL678 5.0 48.2 1.0

Chlorine binding site 4 out of 4 in 5sei

Go back to Chlorine Binding Sites List in 5sei
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[(E)-2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl) Ethenyl]-[1,2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl801

b:84.0
occ:1.00
 CL23 D:IFE801 0.0 84.0 1.0
C20 D:IFE801 1.7 65.7 1.0
C19 D:IFE801 2.7 67.6 1.0
C21 D:IFE801 2.8 65.3 1.0
OG D:SER677 3.1 81.2 1.0
OH D:TYR524 3.7 62.0 1.0
O D:HOH921 3.8 59.2 1.0
CD1 D:ILE692 3.9 79.6 1.0
O D:LEU675 3.9 55.7 1.0
N18 D:IFE801 4.1 69.8 1.0
CA D:LEU675 4.1 55.4 1.0
C22 D:IFE801 4.1 62.3 1.0
C D:LEU675 4.3 51.9 1.0
CD2 D:LEU675 4.3 59.7 1.0
CB D:SER677 4.3 68.7 1.0
CG1 D:VAL678 4.4 59.8 1.0
O D:ASP674 4.5 62.9 1.0
CZ D:TYR524 4.5 66.2 1.0
C17 D:IFE801 4.6 61.0 1.0
N D:SER677 4.8 65.3 1.0
CB D:LEU675 4.8 56.6 1.0
CG1 D:ILE692 4.9 77.0 1.0
N D:VAL678 4.9 56.4 1.0
CA D:SER677 4.9 67.6 1.0

Reference:

A.Tosstorff, M.G.Rudolph, J.C.Cole, M.Reutlinger, C.Kramer, H.Schaffhauser, A.Nilly, A.Flohr, B.Kuhn. A High Quality, Industrial Data Set For Binding Affinity Prediction: Performance Comparison in Different Early Drug Discovery Scenarios. J.Comput.Aided Mol.Des. V. 36 753 2022.
ISSN: ESSN 1573-4951
PubMed: 36153472
DOI: 10.1007/S10822-022-00478-X
Page generated: Fri Jul 26 16:46:42 2024

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