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Chlorine in PDB 5se3: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-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-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-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-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide, PDB code: 5se3 was solved by C.Joseph, A.Flohr, 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) 43.54 / 2.14
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.37, 135.37, 235.253, 90, 90, 120
R / Rfree (%) 18 / 22.6

Other elements in 5se3:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide 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 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide (pdb code 5se3). 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-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide, PDB code: 5se3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-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-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:55.9
occ:1.00
 CL24 A:ICK803 0.0 55.9 1.0
C19 A:ICK803 1.7 45.6 1.0
C20 A:ICK803 2.6 39.9 1.0
N18 A:ICK803 2.7 40.4 1.0
O A:LEU675 3.5 26.5 1.0
O A:HOH955 3.6 26.0 1.0
OH A:TYR524 3.8 36.9 1.0
CA A:LEU675 3.9 27.2 1.0
O A:HOH941 3.9 30.1 1.0
OG A:SER677 3.9 53.3 1.0
C21 A:ICK803 3.9 41.2 1.0
C17 A:ICK803 4.0 39.9 1.0
CB A:SER677 4.0 42.0 1.0
C A:LEU675 4.0 28.3 1.0
CD1 A:ILE692 4.0 36.2 1.0
CG1 A:VAL678 4.1 32.2 1.0
CD2 A:LEU675 4.2 30.6 1.0
O A:ASP674 4.5 28.6 1.0
C22 A:ICK803 4.5 41.4 1.0
CB A:LEU675 4.5 33.0 1.0
N A:SER677 4.6 29.8 1.0
N A:VAL678 4.6 31.4 1.0
CZ A:TYR524 4.7 37.5 1.0
CA A:SER677 4.7 37.8 1.0
CE2 A:PHE729 4.9 36.5 1.0
N A:CYS676 5.0 25.4 1.0
CZ A:PHE729 5.0 33.9 1.0
CG A:LEU675 5.0 31.5 1.0

Chlorine binding site 2 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-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-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:63.6
occ:1.00
 CL24 B:ICK803 0.0 63.6 1.0
C19 B:ICK803 1.7 54.4 1.0
C20 B:ICK803 2.6 49.5 1.0
N18 B:ICK803 2.7 47.0 1.0
O B:HOH932 3.3 31.1 1.0
CB B:SER677 3.7 40.7 1.0
OH B:TYR524 3.8 35.8 1.0
CD1 B:ILE692 3.8 38.7 1.0
O B:LEU675 3.9 25.3 1.0
C17 B:ICK803 3.9 45.8 1.0
C21 B:ICK803 3.9 46.4 1.0
O B:HOH987 4.0 31.9 1.0
CA B:LEU675 4.0 27.4 1.0
CD2 B:LEU675 4.1 28.6 1.0
OG B:SER677 4.1 56.9 1.0
C B:LEU675 4.2 27.3 1.0
CG1 B:VAL678 4.3 35.0 1.0
O B:ASP674 4.4 23.5 1.0
C22 B:ICK803 4.5 48.1 1.0
CB B:LEU675 4.6 28.5 1.0
CZ B:TYR524 4.6 33.4 1.0
N B:SER677 4.6 33.2 1.0
CA B:SER677 4.6 36.6 1.0
N B:VAL678 4.9 36.7 1.0
CG1 B:ILE692 4.9 38.5 1.0
CG B:LEU675 5.0 28.1 1.0

Chlorine binding site 3 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-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-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:57.5
occ:1.00
 CL24 C:ICK803 0.0 57.5 1.0
C19 C:ICK803 1.7 43.6 1.0
C20 C:ICK803 2.6 41.5 1.0
N18 C:ICK803 2.7 46.7 1.0
OG C:SER677 2.8 51.0 1.0
O C:HOH927 3.4 32.5 1.0
OH C:TYR524 3.6 40.8 1.0
O C:LEU675 3.7 25.9 1.0
CD1 C:ILE692 3.8 44.9 1.0
CB C:SER677 3.9 43.3 1.0
C17 C:ICK803 3.9 45.5 1.0
C21 C:ICK803 3.9 48.6 1.0
CG1 C:VAL678 3.9 38.8 1.0
O C:HOH970 4.0 36.9 1.0
CA C:LEU675 4.0 28.6 1.0
C C:LEU675 4.1 25.7 1.0
CD2 C:LEU675 4.4 34.5 1.0
O C:ASP674 4.4 29.3 1.0
C22 C:ICK803 4.5 47.6 1.0
N C:SER677 4.5 33.0 1.0
CZ C:TYR524 4.5 37.0 1.0
CA C:SER677 4.6 37.6 1.0
CB C:LEU675 4.6 30.7 1.0
N C:VAL678 4.6 32.0 1.0
C C:SER677 4.9 35.4 1.0
CG1 C:ILE692 5.0 42.0 1.0

Chlorine binding site 4 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-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-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:68.5
occ:1.00
 CL24 D:ICK803 0.0 68.5 1.0
C19 D:ICK803 1.7 66.3 1.0
C20 D:ICK803 2.7 60.3 1.0
N18 D:ICK803 2.7 64.9 1.0
OG D:SER677 2.9 53.2 1.0
O D:HOH918 3.4 43.8 1.0
O D:LEU675 3.6 41.3 1.0
OH D:TYR524 3.7 51.2 1.0
CD1 D:ILE692 3.8 48.8 1.0
CA D:LEU675 3.9 37.6 1.0
C D:LEU675 3.9 36.7 1.0
C17 D:ICK803 4.0 60.0 1.0
C21 D:ICK803 4.0 61.7 1.0
O D:HOH912 4.0 42.4 1.0
CB D:SER677 4.1 46.5 1.0
CG1 D:VAL678 4.2 50.7 1.0
CD2 D:LEU675 4.3 48.1 1.0
O D:ASP674 4.4 37.1 1.0
N D:SER677 4.5 34.2 1.0
CB D:LEU675 4.5 49.2 1.0
C22 D:ICK803 4.5 58.5 1.0
CZ D:TYR524 4.5 47.8 1.0
N D:VAL678 4.7 43.0 1.0
CA D:SER677 4.8 43.2 1.0
N D:CYS676 4.9 34.6 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: Sat Jul 12 08:24:11 2025

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