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Chlorine in PDB 5sed: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine, PDB code: 5sed 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) 43.49 / 2.32
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.193, 135.193, 235.868, 90, 90, 120
R / Rfree (%) 19.2 / 24.2

Other elements in 5sed:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine 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 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine (pdb code 5sed). 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 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine, PDB code: 5sed:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sed

Go back to Chlorine Binding Sites List in 5sed
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine


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 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:37.5
occ:1.00
 CL31 A:IEU803 0.0 37.5 1.0
C2 A:IEU803 1.7 32.4 1.0
C3 A:IEU803 2.6 33.3 1.0
C1 A:IEU803 2.7 33.9 1.0
O A:HOH962 3.4 22.5 1.0
O A:LEU675 3.5 31.3 1.0
OH A:TYR524 3.6 32.1 1.0
CA A:LEU675 3.7 30.6 1.0
CB A:SER677 3.7 36.3 1.0
C A:LEU675 3.8 31.1 1.0
O A:HOH942 3.9 32.1 1.0
C6 A:IEU803 4.0 34.8 1.0
C4 A:IEU803 4.0 34.7 1.0
OG A:SER677 4.0 46.7 1.0
CG1 A:VAL678 4.2 35.5 1.0
CD1 A:ILE692 4.2 31.9 1.0
N A:SER677 4.3 31.1 1.0
CB A:LEU675 4.3 34.3 1.0
CD2 A:LEU675 4.3 33.5 1.0
CA A:SER677 4.4 34.1 1.0
O A:ASP674 4.4 31.4 1.0
N A:VAL678 4.4 33.2 1.0
C5 A:IEU803 4.5 35.8 1.0
CZ A:TYR524 4.6 34.0 1.0
N A:CYS676 4.7 29.7 1.0
C A:SER677 4.8 37.4 1.0
N A:LEU675 4.9 28.7 1.0
C17 A:IEU803 4.9 42.3 1.0
CG A:LEU675 4.9 34.8 1.0

Chlorine binding site 2 out of 4 in 5sed

Go back to Chlorine Binding Sites List in 5sed
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine


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 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:43.5
occ:1.00
 CL31 B:IEU803 0.0 43.5 1.0
C2 B:IEU803 1.7 35.9 1.0
C3 B:IEU803 2.6 34.9 1.0
C1 B:IEU803 2.7 34.3 1.0
O B:HOH940 3.3 29.7 1.0
OH B:TYR524 3.7 36.1 1.0
CB B:SER677 3.7 37.6 1.0
CD1 B:ILE692 3.8 29.0 1.0
O B:LEU675 3.9 27.6 1.0
CA B:LEU675 3.9 27.8 1.0
C4 B:IEU803 3.9 35.2 1.0
C6 B:IEU803 3.9 35.8 1.0
OG B:SER677 4.1 44.2 1.0
C B:LEU675 4.1 27.5 1.0
CD2 B:LEU675 4.1 26.3 1.0
O B:HOH967 4.2 32.2 1.0
CG1 B:VAL678 4.3 37.0 1.0
CB B:LEU675 4.4 27.6 1.0
O B:ASP674 4.4 30.4 1.0
C5 B:IEU803 4.4 35.7 1.0
N B:SER677 4.5 34.0 1.0
CA B:SER677 4.6 36.5 1.0
CZ B:TYR524 4.6 29.7 1.0
N B:VAL678 4.6 35.1 1.0
C17 B:IEU803 4.9 53.7 1.0
CG B:LEU675 4.9 29.1 1.0
C B:SER677 5.0 36.0 1.0

Chlorine binding site 3 out of 4 in 5sed

Go back to Chlorine Binding Sites List in 5sed
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine


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 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:41.4
occ:1.00
 CL31 C:IEU803 0.0 41.4 1.0
C2 C:IEU803 1.7 34.6 1.0
OG C:SER677 2.6 55.8 1.0
C3 C:IEU803 2.6 34.3 1.0
C1 C:IEU803 2.7 32.3 1.0
O C:HOH928 3.4 30.8 1.0
OH C:TYR524 3.6 30.5 1.0
O C:LEU675 3.6 28.1 1.0
CA C:LEU675 3.8 28.9 1.0
CD1 C:ILE692 3.9 28.0 1.0
C C:LEU675 3.9 28.1 1.0
O C:HOH939 3.9 25.6 1.0
CB C:SER677 3.9 44.5 1.0
C6 C:IEU803 3.9 34.5 1.0
CG1 C:VAL678 4.0 40.2 1.0
C4 C:IEU803 4.0 32.1 1.0
CD2 C:LEU675 4.2 31.6 1.0
N C:SER677 4.3 36.7 1.0
O C:ASP674 4.4 31.6 1.0
N C:VAL678 4.4 34.7 1.0
CB C:LEU675 4.4 30.5 1.0
CA C:SER677 4.5 41.8 1.0
C5 C:IEU803 4.5 32.7 1.0
CZ C:TYR524 4.5 33.3 1.0
C C:SER677 4.7 38.5 1.0
N C:CYS676 4.8 30.8 1.0
N C:LEU675 4.9 28.1 1.0
CG C:LEU675 5.0 30.8 1.0

Chlorine binding site 4 out of 4 in 5sed

Go back to Chlorine Binding Sites List in 5sed
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine


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 4-[6- Chloro-2-[(1-Methyl-4-Phenylimidazol-2-Yl)Methoxy]Quinazolin-4- Yl]Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:53.3
occ:1.00
 CL31 D:IEU803 0.0 53.3 1.0
C2 D:IEU803 1.7 47.3 1.0
C3 D:IEU803 2.7 48.6 1.0
C1 D:IEU803 2.7 50.5 1.0
O D:HOH923 3.0 36.5 1.0
OG D:SER677 3.1 61.7 1.0
OH D:TYR524 3.6 55.0 1.0
O D:LEU675 3.7 41.7 1.0
CA D:LEU675 3.8 44.7 1.0
C D:LEU675 3.9 42.2 1.0
CD1 D:ILE692 3.9 51.0 1.0
CB D:SER677 4.0 54.2 1.0
C6 D:IEU803 4.0 51.9 1.0
C4 D:IEU803 4.0 49.2 1.0
CD2 D:LEU675 4.1 47.3 1.0
O D:HOH928 4.2 39.3 1.0
N D:SER677 4.3 42.0 1.0
CG1 D:VAL678 4.3 58.4 1.0
O D:ASP674 4.3 45.8 1.0
CB D:LEU675 4.5 48.3 1.0
CZ D:TYR524 4.5 53.5 1.0
CA D:SER677 4.5 52.4 1.0
N D:VAL678 4.6 49.1 1.0
C5 D:IEU803 4.6 51.5 1.0
N D:CYS676 4.7 42.0 1.0
C D:SER677 4.8 52.1 1.0
N D:LEU675 5.0 43.0 1.0
C17 D:IEU803 5.0 59.1 1.0
CG D:LEU675 5.0 45.4 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 16:45:50 2024

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