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Chlorine in PDB 5sf7: Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One, PDB code: 5sf7 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) 43.52 / 2.08
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.284, 135.284, 235.352, 90, 90, 120
R / Rfree (%) 18.2 / 22.9

Other elements in 5sf7:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One 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 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One (pdb code 5sf7). 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 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One, PDB code: 5sf7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sf7

Go back to Chlorine Binding Sites List in 5sf7
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One


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 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:33.0
occ:1.00
 CL25 A:IJN803 0.0 33.0 1.0
C20 A:IJN803 1.7 30.7 1.0
C19 A:IJN803 2.7 30.2 1.0
C21 A:IJN803 2.7 27.7 1.0
C17 A:IJN803 2.9 29.4 1.0
N13 A:IJN803 3.3 28.9 1.0
C7 A:IJN803 3.5 32.3 1.0
O A:HOH1007 3.6 41.2 1.0
C1 A:IJN803 3.6 30.8 1.0
CZ A:PHE696 3.7 33.3 1.0
CE1 A:PHE696 3.8 28.8 1.0
N16 A:IJN803 3.8 31.6 1.0
CE1 A:HIS525 3.8 27.3 1.0
C22 A:IJN803 3.9 31.3 1.0
C24 A:IJN803 4.0 29.5 1.0
NE2 A:HIS525 4.2 24.6 1.0
C14 A:IJN803 4.2 27.2 1.0
CG2 A:ILE692 4.3 31.4 1.0
CE2 A:TYR524 4.4 27.6 1.0
C23 A:IJN803 4.5 31.8 1.0
C15 A:IJN803 4.5 28.9 1.0
C8 A:IJN803 4.5 30.7 1.0
O A:HOH1024 4.6 42.5 1.0
C2 A:IJN803 4.6 33.8 1.0
CD2 A:TYR524 4.7 27.2 1.0
O A:HOH938 4.7 22.5 1.0
O A:HOH1032 4.8 37.5 1.0
O A:HOH1001 4.9 22.8 1.0
CE2 A:PHE696 4.9 32.9 1.0

Chlorine binding site 2 out of 4 in 5sf7

Go back to Chlorine Binding Sites List in 5sf7
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One


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 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:34.5
occ:1.00
 CL25 B:IJN803 0.0 34.5 1.0
C20 B:IJN803 1.7 32.7 1.0
C19 B:IJN803 2.7 26.9 1.0
C21 B:IJN803 2.7 31.3 1.0
C17 B:IJN803 2.9 27.8 1.0
N13 B:IJN803 3.2 28.3 1.0
O B:HOH995 3.5 42.8 1.0
C7 B:IJN803 3.5 33.2 1.0
CZ B:PHE696 3.6 33.4 1.0
C1 B:IJN803 3.6 29.4 1.0
CE1 B:PHE696 3.7 30.5 1.0
N16 B:IJN803 3.7 30.2 1.0
CE1 B:HIS525 3.7 23.5 1.0
C24 B:IJN803 4.0 28.9 1.0
C22 B:IJN803 4.0 29.9 1.0
C14 B:IJN803 4.2 29.3 1.0
NE2 B:HIS525 4.3 25.1 1.0
CG2 B:ILE692 4.3 27.1 1.0
C15 B:IJN803 4.4 28.5 1.0
C23 B:IJN803 4.5 31.5 1.0
CE2 B:TYR524 4.5 28.2 1.0
C8 B:IJN803 4.5 30.6 1.0
C2 B:IJN803 4.6 32.8 1.0
O B:HOH1041 4.6 32.8 1.0
O B:HOH932 4.7 24.8 1.0
O B:HOH966 4.8 22.6 1.0
CD2 B:TYR524 4.8 27.0 1.0
CE2 B:PHE696 4.8 33.7 1.0
O B:HOH1022 4.8 47.6 1.0
ND1 B:HIS525 4.9 24.4 1.0
CD1 B:PHE696 4.9 31.5 1.0

Chlorine binding site 3 out of 4 in 5sf7

Go back to Chlorine Binding Sites List in 5sf7
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One


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 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:36.8
occ:1.00
 CL25 C:IJN803 0.0 36.8 1.0
C20 C:IJN803 1.7 34.3 1.0
C21 C:IJN803 2.6 32.4 1.0
C19 C:IJN803 2.7 33.4 1.0
C17 C:IJN803 3.0 28.6 1.0
N13 C:IJN803 3.3 29.9 1.0
O C:HOH1032 3.4 46.5 1.0
C1 C:IJN803 3.6 30.0 1.0
C7 C:IJN803 3.6 30.1 1.0
CZ C:PHE696 3.7 36.3 1.0
CE1 C:PHE696 3.7 35.1 1.0
CE1 C:HIS525 3.8 30.7 1.0
N16 C:IJN803 3.8 31.9 1.0
C22 C:IJN803 3.9 36.4 1.0
C24 C:IJN803 3.9 34.3 1.0
NE2 C:HIS525 4.2 32.7 1.0
CG2 C:ILE692 4.2 29.8 1.0
C14 C:IJN803 4.3 29.4 1.0
C23 C:IJN803 4.4 32.6 1.0
CE2 C:TYR524 4.4 33.0 1.0
O C:HOH1050 4.5 37.6 1.0
C2 C:IJN803 4.5 35.1 1.0
C8 C:IJN803 4.6 30.3 1.0
C15 C:IJN803 4.6 26.8 1.0
O C:HOH915 4.6 28.9 1.0
CD2 C:TYR524 4.7 29.9 1.0
CE2 C:PHE696 4.9 34.7 1.0
O C:HOH1010 4.9 27.3 1.0
O C:HOH1052 4.9 49.6 1.0
ND1 C:HIS525 5.0 32.9 1.0
O C:HOH1047 5.0 41.6 1.0
CD1 C:PHE696 5.0 35.0 1.0

Chlorine binding site 4 out of 4 in 5sf7

Go back to Chlorine Binding Sites List in 5sf7
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One


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 1-(2- Chlorophenyl)-8-Methoxy-3,4-Dimethylimidazo[1,5-A]Quinazolin-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:40.5
occ:1.00
 CL25 D:IJN803 0.0 40.5 1.0
C20 D:IJN803 1.7 38.2 1.0
C21 D:IJN803 2.7 38.1 1.0
C19 D:IJN803 2.7 35.4 1.0
C17 D:IJN803 3.0 33.5 1.0
O D:HOH991 3.2 50.9 1.0
N13 D:IJN803 3.4 33.4 1.0
C7 D:IJN803 3.7 33.0 1.0
C1 D:IJN803 3.7 33.4 1.0
CE1 D:HIS525 3.7 35.7 1.0
CE1 D:PHE696 3.8 34.5 1.0
CZ D:PHE696 3.8 36.1 1.0
N16 D:IJN803 3.8 35.3 1.0
C24 D:IJN803 4.0 38.8 1.0
C22 D:IJN803 4.0 41.6 1.0
NE2 D:HIS525 4.1 40.0 1.0
CG2 D:ILE692 4.2 38.3 1.0
C14 D:IJN803 4.3 34.1 1.0
CE2 D:TYR524 4.4 36.3 1.0
C15 D:IJN803 4.5 33.2 1.0
C23 D:IJN803 4.5 39.2 1.0
C8 D:IJN803 4.7 35.0 1.0
CD2 D:TYR524 4.7 36.4 1.0
O D:HOH925 4.7 35.8 1.0
C2 D:IJN803 4.7 36.4 1.0
O D:HOH958 4.7 28.5 1.0
ND1 D:HIS525 4.9 35.9 1.0
CD1 D:PHE696 5.0 34.4 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 16:47:45 2024

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