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Chlorine in PDB 5sez: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide, PDB code: 5sez was solved by C.Joseph, K.Groebke-Zbinden, 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) 43.67 / 1.99
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.732, 135.732, 235.193, 90, 90, 120
R / Rfree (%) 17.6 / 21.8

Other elements in 5sez:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide (pdb code 5sez). 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 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide, PDB code: 5sez:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sez

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Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide


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 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:48.2
occ:1.00
 CL7 A:IIU803 0.0 48.2 1.0
C3 A:IIU803 1.7 45.4 1.0
C2 A:IIU803 2.7 40.1 1.0
N4 A:IIU803 2.7 41.9 1.0
O A:HOH951 3.4 29.0 1.0
O A:LEU675 3.7 22.2 1.0
O A:HOH966 3.7 30.2 1.0
OH A:TYR524 3.7 34.1 1.0
OG A:SER677 3.7 55.7 1.0
CA A:LEU675 3.8 24.4 1.0
C5 A:IIU803 3.9 48.8 1.0
C1 A:IIU803 3.9 47.7 1.0
C A:LEU675 4.0 25.2 1.0
CD1 A:ILE692 4.0 35.5 1.0
CB A:SER677 4.0 37.2 1.0
CD2 A:LEU675 4.1 30.1 1.0
O A:ASP674 4.3 24.3 1.0
CG1 A:VAL678 4.4 30.9 1.0
CB A:LEU675 4.4 28.6 1.0
C6 A:IIU803 4.5 44.9 1.0
N A:SER677 4.6 27.9 1.0
CZ A:TYR524 4.6 31.9 1.0
CA A:SER677 4.8 31.9 1.0
N A:VAL678 4.8 27.7 1.0
CG A:LEU675 4.9 28.2 1.0
N A:LEU675 4.9 25.0 1.0
CE2 A:PHE729 5.0 33.3 1.0
CZ A:PHE729 5.0 35.0 1.0
N A:CYS676 5.0 25.8 1.0

Chlorine binding site 2 out of 4 in 5sez

Go back to Chlorine Binding Sites List in 5sez
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide


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 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:50.8
occ:1.00
 CL7 B:IIU803 0.0 50.8 1.0
C3 B:IIU803 1.7 52.0 1.0
C2 B:IIU803 2.6 45.1 1.0
N4 B:IIU803 2.7 43.1 1.0
O B:HOH924 3.2 30.4 1.0
O B:LEU675 3.6 23.6 1.0
OH B:TYR524 3.7 31.3 1.0
CB B:SER677 3.7 37.2 1.0
CA B:LEU675 3.9 24.6 1.0
O B:HOH973 3.9 29.7 1.0
CD1 B:ILE692 3.9 30.2 1.0
C1 B:IIU803 3.9 48.4 1.0
OG B:SER677 3.9 55.1 1.0
C5 B:IIU803 4.0 46.4 1.0
C B:LEU675 4.1 23.8 1.0
CG1 B:VAL678 4.2 32.8 1.0
CD2 B:LEU675 4.2 27.8 1.0
O B:ASP674 4.3 22.9 1.0
C6 B:IIU803 4.4 46.5 1.0
CB B:LEU675 4.5 24.6 1.0
N B:SER677 4.5 27.0 1.0
CZ B:TYR524 4.6 31.1 1.0
CA B:SER677 4.6 31.2 1.0
N B:VAL678 4.8 32.4 1.0
N B:CYS676 5.0 24.9 1.0
CG B:LEU675 5.0 25.9 1.0
N B:LEU675 5.0 22.2 1.0

Chlorine binding site 3 out of 4 in 5sez

Go back to Chlorine Binding Sites List in 5sez
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide


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 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:51.5
occ:1.00
 CL7 C:IIU803 0.0 51.5 1.0
C3 C:IIU803 1.7 44.4 1.0
C2 C:IIU803 2.6 40.7 1.0
N4 C:IIU803 2.7 45.8 1.0
OG C:SER677 2.8 49.4 1.0
O C:HOH944 3.4 38.0 1.0
OH C:TYR524 3.7 32.9 1.0
O C:LEU675 3.8 25.6 1.0
O C:HOH998 3.8 35.0 1.0
CD1 C:ILE692 3.9 35.6 1.0
CA C:LEU675 3.9 26.9 1.0
C1 C:IIU803 3.9 48.0 1.0
C5 C:IIU803 3.9 50.1 1.0
CB C:SER677 4.0 37.9 1.0
C C:LEU675 4.1 26.4 1.0
CG1 C:VAL678 4.1 35.3 1.0
CD2 C:LEU675 4.2 37.1 1.0
O C:ASP674 4.4 26.3 1.0
C6 C:IIU803 4.4 51.0 1.0
CB C:LEU675 4.5 28.3 1.0
N C:SER677 4.6 31.2 1.0
CZ C:TYR524 4.6 28.3 1.0
CA C:SER677 4.8 33.5 1.0
N C:VAL678 4.8 30.8 1.0

Chlorine binding site 4 out of 4 in 5sez

Go back to Chlorine Binding Sites List in 5sez
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide


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 2- Chloro-6-Ethyl-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl) Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:59.1
occ:1.00
 CL7 D:IIU803 0.0 59.1 1.0
C3 D:IIU803 1.7 58.7 1.0
C2 D:IIU803 2.7 52.0 1.0
N4 D:IIU803 2.7 53.4 1.0
OG D:SER677 2.8 58.9 1.0
O D:HOH929 3.3 37.9 1.0
O D:LEU675 3.6 32.8 1.0
OH D:TYR524 3.7 45.8 1.0
CA D:LEU675 3.8 32.6 1.0
CD1 D:ILE692 3.9 39.2 1.0
O D:HOH958 3.9 39.6 1.0
C D:LEU675 3.9 30.1 1.0
C1 D:IIU803 4.0 57.8 1.0
C5 D:IIU803 4.0 60.8 1.0
CB D:SER677 4.0 39.6 1.0
CD2 D:LEU675 4.2 39.5 1.0
CG1 D:VAL678 4.4 46.7 1.0
O D:ASP674 4.4 26.5 1.0
CB D:LEU675 4.5 35.0 1.0
C6 D:IIU803 4.5 49.2 1.0
N D:SER677 4.5 30.9 1.0
CZ D:TYR524 4.6 38.3 1.0
N D:VAL678 4.7 36.6 1.0
CA D:SER677 4.7 38.6 1.0
N D:CYS676 4.9 29.0 1.0
N D:LEU675 5.0 30.5 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: Sat Jul 12 08:25:09 2025

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