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

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sej 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) 43.62 / 2.44
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.506, 135.506, 234.911, 90, 90, 120
R / Rfree (%) 17.4 / 24.3

Other elements in 5sej:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine (pdb code 5sej). 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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sej:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sej

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Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:68.9
occ:1.00
 CL05 A:IFV803 0.0 68.9 1.0
C01 A:IFV803 1.7 50.6 1.0
C02 A:IFV803 2.6 54.1 1.0
C04 A:IFV803 2.8 49.6 1.0
O A:HOH934 3.5 41.0 1.0
CB A:SER677 3.6 56.4 1.0
CA A:LEU675 3.7 44.8 1.0
O A:LEU675 3.8 37.6 1.0
OG A:SER677 3.8 59.5 1.0
C03 A:IFV803 3.9 57.6 1.0
OH A:TYR524 4.0 47.8 1.0
C A:LEU675 4.0 42.7 1.0
O A:HOH936 4.1 47.3 1.0
N06 A:IFV803 4.1 49.9 1.0
CD2 A:LEU675 4.1 49.4 1.0
CB A:LEU675 4.2 47.1 1.0
CG1 A:VAL678 4.2 46.3 1.0
CD1 A:ILE692 4.2 46.0 1.0
O A:ASP674 4.4 43.4 1.0
C07 A:IFV803 4.5 45.9 1.0
N A:SER677 4.5 42.7 1.0
CA A:SER677 4.6 49.4 1.0
N A:VAL678 4.6 44.2 1.0
CE2 A:PHE729 4.8 45.5 1.0
CG A:LEU675 4.8 46.8 1.0
CZ A:TYR524 4.9 43.9 1.0
N A:LEU675 4.9 44.1 1.0
CZ A:PHE729 5.0 48.9 1.0

Chlorine binding site 2 out of 4 in 5sej

Go back to Chlorine Binding Sites List in 5sej
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:71.5
occ:1.00
 CL05 B:IFV803 0.0 71.5 1.0
C01 B:IFV803 1.7 57.0 1.0
C02 B:IFV803 2.7 57.7 1.0
C04 B:IFV803 2.7 54.0 1.0
O B:HOH908 3.4 44.5 1.0
O B:LEU675 3.6 41.7 1.0
CB B:SER677 3.7 47.4 1.0
CA B:LEU675 3.8 38.8 1.0
OH B:TYR524 3.8 43.1 1.0
C B:LEU675 3.9 38.4 1.0
C03 B:IFV803 4.0 58.8 1.0
CG1 B:VAL678 4.0 51.2 1.0
N06 B:IFV803 4.0 50.4 1.0
OG B:SER677 4.0 54.7 1.0
CD1 B:ILE692 4.1 50.0 1.0
CD2 B:LEU675 4.2 51.1 1.0
O B:HOH928 4.3 43.8 1.0
CB B:LEU675 4.3 41.0 1.0
O B:ASP674 4.4 40.3 1.0
N B:SER677 4.4 42.1 1.0
C07 B:IFV803 4.5 51.4 1.0
N B:VAL678 4.5 47.8 1.0
CA B:SER677 4.5 47.7 1.0
CZ B:TYR524 4.8 49.5 1.0
CE2 B:PHE729 4.8 38.7 1.0
N B:CYS676 4.9 38.2 1.0
C B:SER677 4.9 53.2 1.0
CG B:LEU675 4.9 49.3 1.0
N B:LEU675 5.0 40.8 1.0

Chlorine binding site 3 out of 4 in 5sej

Go back to Chlorine Binding Sites List in 5sej
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:64.3
occ:1.00
 CL05 C:IFV803 0.0 64.3 1.0
C01 C:IFV803 1.7 46.1 1.0
C02 C:IFV803 2.6 49.7 1.0
C04 C:IFV803 2.7 49.6 1.0
OG C:SER677 2.9 67.9 1.0
O C:LEU675 3.7 43.1 1.0
OH C:TYR524 3.8 59.4 1.0
CA C:LEU675 3.8 45.3 1.0
O C:HOH929 3.9 50.2 1.0
C03 C:IFV803 4.0 51.4 1.0
CD1 C:ILE692 4.0 47.6 1.0
CB C:SER677 4.0 66.4 1.0
C C:LEU675 4.0 43.9 1.0
N06 C:IFV803 4.1 50.8 1.0
CG1 C:VAL678 4.1 48.3 1.0
CD2 C:LEU675 4.1 45.3 1.0
O C:ASP674 4.3 43.4 1.0
C07 C:IFV803 4.5 49.0 1.0
CB C:LEU675 4.5 47.0 1.0
N C:SER677 4.6 56.4 1.0
CZ C:TYR524 4.7 47.8 1.0
CA C:SER677 4.8 58.0 1.0
N C:VAL678 4.8 55.9 1.0
CE2 C:PHE729 4.8 50.3 1.0
N C:LEU675 4.9 43.4 1.0
CZ C:PHE729 4.9 44.6 1.0
CG C:LEU675 5.0 44.2 1.0
N C:CYS676 5.0 48.6 1.0

Chlorine binding site 4 out of 4 in 5sej

Go back to Chlorine Binding Sites List in 5sej
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[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-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:100.0
occ:1.00
 CL05 D:IFV803 0.0 100.0 1.0
C01 D:IFV803 1.7 72.6 1.0
C04 D:IFV803 2.7 68.2 1.0
C02 D:IFV803 2.7 69.2 1.0
OG D:SER677 2.9 73.2 1.0
O D:LEU675 3.6 61.2 1.0
OH D:TYR524 3.8 64.0 1.0
CD1 D:ILE692 3.8 64.5 1.0
CB D:SER677 3.9 73.5 1.0
CA D:LEU675 3.9 70.1 1.0
C D:LEU675 4.0 68.6 1.0
C03 D:IFV803 4.0 70.0 1.0
N06 D:IFV803 4.1 71.9 1.0
CG1 D:VAL678 4.1 61.1 1.0
N D:SER677 4.4 69.0 1.0
CD2 D:LEU675 4.4 75.8 1.0
C07 D:IFV803 4.5 61.4 1.0
CB D:LEU675 4.6 72.2 1.0
O D:ASP674 4.6 77.1 1.0
CA D:SER677 4.6 74.7 1.0
N D:VAL678 4.6 67.8 1.0
CZ D:TYR524 4.7 70.5 1.0
C D:SER677 4.9 74.3 1.0
N D:CYS676 4.9 60.4 1.0
O D:HOH910 5.0 56.6 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 16:47:03 2024

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