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Chlorine in PDB 5sfp: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide

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

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide, PDB code: 5sfp 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) 43.65 / 2.00
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.72, 135.72, 235.199, 90, 90, 120
R / Rfree (%) 18.7 / 22.6

Other elements in 5sfp:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-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 N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide (pdb code 5sfp). 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 N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide, PDB code: 5sfp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sfp

Go back to Chlorine Binding Sites List in 5sfp
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-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 N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:70.2
occ:1.00
 CL25 A:IO4803 0.0 70.2 1.0
C23 A:IO4803 1.7 55.9 1.0
C24 A:IO4803 2.6 51.0 1.0
N22 A:IO4803 2.7 50.0 1.0
CD1 A:ILE692 3.6 30.1 1.0
OG A:SER677 3.7 37.8 1.0
O A:HOH950 3.7 26.8 1.0
OH A:TYR524 3.7 32.4 1.0
O A:HOH946 3.8 30.2 1.0
C21 A:IO4803 3.9 52.2 1.0
C19 A:IO4803 3.9 50.0 1.0
CD2 A:LEU675 4.3 25.1 1.0
O A:LEU675 4.4 21.6 1.0
CA A:LEU675 4.4 23.6 1.0
CZ A:TYR524 4.4 29.2 1.0
C20 A:IO4803 4.4 49.6 1.0
CG1 A:ILE692 4.5 29.2 1.0
CB A:SER677 4.6 30.2 1.0
O A:ASP674 4.6 21.9 1.0
C A:LEU675 4.7 23.5 1.0
O A:HOH1041 4.7 33.9 1.0
CG1 A:VAL678 4.8 25.9 1.0
CE2 A:TYR524 4.8 27.3 1.0
CE2 A:PHE729 4.9 30.0 1.0
O11 A:IO4803 4.9 41.6 1.0
CZ A:PHE729 4.9 30.9 1.0

Chlorine binding site 2 out of 4 in 5sfp

Go back to Chlorine Binding Sites List in 5sfp
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-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 N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:76.7
occ:1.00
 CL25 B:IO4803 0.0 76.7 1.0
C23 B:IO4803 1.7 59.5 1.0
N22 B:IO4803 2.6 55.3 1.0
C24 B:IO4803 2.7 54.5 1.0
O B:HOH914 3.3 26.7 1.0
CD1 B:ILE692 3.4 29.6 1.0
OG B:SER677 3.4 34.1 1.0
OH B:TYR524 3.4 31.5 1.0
C21 B:IO4803 3.9 53.2 1.0
O B:HOH1004 3.9 26.1 1.0
C19 B:IO4803 4.0 54.0 1.0
CZ B:TYR524 4.1 29.5 1.0
CG1 B:ILE692 4.2 30.4 1.0
CB B:SER677 4.3 30.0 1.0
CE2 B:TYR524 4.4 28.2 1.0
CD2 B:LEU675 4.4 24.8 1.0
O B:HOH1053 4.4 40.1 1.0
C20 B:IO4803 4.4 52.8 1.0
CA B:LEU675 4.6 22.7 1.0
O B:ASP674 4.6 20.9 1.0
O B:LEU675 4.6 23.0 1.0
C B:LEU675 4.9 22.5 1.0
CE1 B:TYR524 4.9 28.0 1.0
O11 B:IO4803 5.0 43.9 1.0

Chlorine binding site 3 out of 4 in 5sfp

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

b:77.8
occ:1.00
 CL25 C:IO4803 0.0 77.8 1.0
C23 C:IO4803 1.7 70.3 1.0
N22 C:IO4803 2.7 68.9 1.0
C24 C:IO4803 2.7 67.5 1.0
OG C:SER677 2.9 35.8 1.0
O C:HOH935 3.5 29.8 1.0
CD1 C:ILE692 3.6 31.3 1.0
OH C:TYR524 3.9 33.5 1.0
C21 C:IO4803 3.9 67.8 1.0
O C:HOH962 3.9 30.9 1.0
C19 C:IO4803 4.0 68.2 1.0
CD2 C:LEU675 4.2 32.2 1.0
CB C:SER677 4.2 32.5 1.0
O C:LEU675 4.3 22.7 1.0
CA C:LEU675 4.3 25.1 1.0
C20 C:IO4803 4.5 68.0 1.0
CG1 C:VAL678 4.6 32.9 1.0
C C:LEU675 4.6 23.9 1.0
CZ C:TYR524 4.6 30.0 1.0
O C:ASP674 4.7 23.2 1.0
CG1 C:ILE692 4.8 29.5 1.0
O11 C:IO4803 4.8 51.3 1.0
CB C:LEU675 4.9 27.7 1.0
CE2 C:TYR524 4.9 29.9 1.0
CE2 C:PHE729 5.0 29.7 1.0

Chlorine binding site 4 out of 4 in 5sfp

Go back to Chlorine Binding Sites List in 5sfp
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-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 N-(2- Chloropyridin-4-Yl)-2-Phenylpyrazolo[1,5-A]Pyridine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:82.4
occ:1.00
 CL25 D:IO4803 0.0 82.4 1.0
C23 D:IO4803 1.7 71.3 1.0
C24 D:IO4803 2.7 69.8 1.0
N22 D:IO4803 2.7 64.9 1.0
OG D:SER677 2.9 37.9 1.0
CD1 D:ILE692 3.4 36.6 1.0
O D:HOH911 3.5 38.3 1.0
OH D:TYR524 3.9 39.1 1.0
O D:HOH967 3.9 34.5 1.0
C21 D:IO4803 3.9 64.0 1.0
C19 D:IO4803 4.0 67.6 1.0
CB D:SER677 4.2 35.4 1.0
CA D:LEU675 4.4 31.4 1.0
CD2 D:LEU675 4.4 34.0 1.0
O D:LEU675 4.5 31.2 1.0
C20 D:IO4803 4.5 64.3 1.0
CZ D:TYR524 4.5 34.2 1.0
CG1 D:ILE692 4.5 35.2 1.0
C D:LEU675 4.7 30.1 1.0
O D:ASP674 4.7 26.7 1.0
O11 D:IO4803 4.8 58.0 1.0
CG1 D:VAL678 4.8 34.1 1.0
CE2 D:TYR524 4.9 34.9 1.0
CB D:LEU675 4.9 33.6 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 08:25:46 2025

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