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Chlorine in PDB 5edg: Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A

Enzymatic activity of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A

All present enzymatic activity of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A, PDB code: 5edg was solved by C.Joseph, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.47 / 2.30
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.148, 135.148, 235.062, 90.00, 90.00, 120.00
R / Rfree (%) 21.2 / 26.1

Other elements in 5edg:

The structure of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A also contains other interesting chemical elements:

Fluorine (F) 12 atoms
Magnesium (Mg) 4 atoms
Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A (pdb code 5edg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A, PDB code: 5edg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5edg

Go back to Chlorine Binding Sites List in 5edg
Chlorine binding site 1 out of 4 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:52.7
occ:1.00
 CL1 A:5MG803 0.0 52.7 1.0
C8 A:5MG803 1.7 52.7 1.0
N7 A:5MG803 2.7 51.9 1.0
N6 A:5MG803 2.7 52.5 1.0
O A:LEU675 3.3 32.3 1.0
CB A:SER677 3.5 36.9 1.0
O A:HOH949 3.6 28.3 1.0
C A:LEU675 3.8 32.5 1.0
CG1 A:VAL678 3.8 33.0 1.0
C4 A:5MG803 3.8 53.0 1.0
C1 A:5MG803 3.8 52.7 1.0
CA A:LEU675 3.9 31.9 1.0
OH A:TYR524 4.0 39.9 1.0
CD1 A:ILE692 4.0 34.6 1.0
N A:VAL678 4.1 35.3 1.0
N A:SER677 4.3 35.6 1.0
O A:HOH951 4.3 38.9 1.0
CA A:SER677 4.3 36.3 1.0
OG A:SER677 4.5 39.6 1.0
C A:SER677 4.5 35.8 1.0
CB A:LEU675 4.5 32.3 1.0
O A:ASP674 4.5 31.1 1.0
CD2 A:LEU675 4.6 31.5 1.0
O A:HOH963 4.7 44.9 1.0
N A:CYS676 4.8 33.2 1.0
CZ A:TYR524 4.9 35.7 1.0
CB A:VAL678 4.9 35.0 1.0

Chlorine binding site 2 out of 4 in 5edg

Go back to Chlorine Binding Sites List in 5edg
Chlorine binding site 2 out of 4 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:55.4
occ:1.00
 CL1 B:5MG803 0.0 55.4 1.0
C8 B:5MG803 1.7 53.8 1.0
N6 B:5MG803 2.7 51.9 1.0
N7 B:5MG803 2.7 54.1 1.0
CB B:SER677 3.5 41.3 1.0
O B:LEU675 3.6 35.2 1.0
CG1 B:VAL678 3.7 38.6 1.0
OH B:TYR524 3.8 35.4 1.0
C4 B:5MG803 3.8 51.9 1.0
C1 B:5MG803 3.8 52.8 1.0
CD1 B:ILE692 3.9 32.7 1.0
C B:LEU675 4.0 35.2 1.0
CA B:LEU675 4.0 33.8 1.0
O B:HOH930 4.2 34.1 1.0
OG B:SER677 4.2 45.0 1.0
N B:VAL678 4.2 41.0 1.0
N B:SER677 4.3 40.5 1.0
CA B:SER677 4.3 41.3 1.0
CD2 B:LEU675 4.6 32.9 1.0
CB B:LEU675 4.6 33.6 1.0
C B:SER677 4.6 41.5 1.0
O B:ASP674 4.7 31.7 1.0
O B:HOH957 4.8 43.7 1.0
CZ B:TYR524 4.8 33.6 1.0
CB B:VAL678 4.9 40.7 1.0
N B:CYS676 5.0 36.9 1.0

Chlorine binding site 3 out of 4 in 5edg

Go back to Chlorine Binding Sites List in 5edg
Chlorine binding site 3 out of 4 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:50.3
occ:1.00
 CL1 C:5MG803 0.0 50.3 1.0
C8 C:5MG803 1.7 47.0 1.0
N6 C:5MG803 2.7 46.6 1.0
N7 C:5MG803 2.7 46.2 1.0
CB C:SER677 3.5 41.9 1.0
O C:LEU675 3.6 35.3 1.0
O C:HOH924 3.6 33.3 1.0
CG1 C:VAL678 3.7 39.3 1.0
OH C:TYR524 3.7 39.5 1.0
CD1 C:ILE692 3.8 35.5 1.0
C4 C:5MG803 3.8 46.3 1.0
C1 C:5MG803 3.8 46.1 1.0
C C:LEU675 4.0 35.1 1.0
N C:VAL678 4.1 41.1 1.0
CA C:LEU675 4.1 34.3 1.0
N C:SER677 4.1 40.5 1.0
CA C:SER677 4.2 41.5 1.0
O C:HOH934 4.3 34.6 1.0
C C:SER677 4.4 41.3 1.0
OG C:SER677 4.5 45.8 1.0
CZ C:TYR524 4.6 38.5 1.0
O C:ASP674 4.7 32.2 1.0
CB C:LEU675 4.7 34.0 1.0
CD2 C:LEU675 4.8 34.5 1.0
CB C:VAL678 4.8 41.3 1.0
CA C:VAL678 5.0 41.1 1.0

Chlorine binding site 4 out of 4 in 5edg

Go back to Chlorine Binding Sites List in 5edg
Chlorine binding site 4 out of 4 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:64.6
occ:1.00
 CL1 D:5MG803 0.0 64.6 1.0
C8 D:5MG803 1.7 62.2 1.0
N6 D:5MG803 2.7 62.2 1.0
N7 D:5MG803 2.7 62.0 1.0
CB D:SER677 3.2 57.8 1.0
O D:LEU675 3.3 53.1 1.0
C D:LEU675 3.8 53.4 1.0
OG D:SER677 3.8 60.0 1.0
CD1 D:ILE692 3.8 59.9 1.0
C4 D:5MG803 3.8 61.9 1.0
OH D:TYR524 3.8 57.0 1.0
C1 D:5MG803 3.9 61.8 1.0
N D:SER677 3.9 56.8 1.0
CA D:LEU675 4.0 52.7 1.0
CG1 D:VAL678 4.0 57.0 1.0
CA D:SER677 4.0 57.5 1.0
N D:VAL678 4.1 57.2 1.0
C D:SER677 4.5 57.4 1.0
CB D:LEU675 4.6 52.7 1.0
O D:HOH919 4.6 56.1 1.0
N D:CYS676 4.7 54.5 1.0
O D:ASP674 4.7 51.8 1.0
O D:HOH903 4.7 52.2 1.0
CZ D:TYR524 4.8 55.9 1.0
CD2 D:LEU675 4.9 51.7 1.0
CB D:VAL678 5.0 57.2 1.0

Reference:

B.Kuhn, W.Guba, J.Hert, D.Banner, C.Bissantz, S.Ceccarelli, W.Haap, M.Korner, A.Kuglstatter, C.Lerner, P.Mattei, W.Neidhart, E.Pinard, M.G.Rudolph, T.Schulz-Gasch, T.Woltering, M.Stahl. A Real-World Perspective on Molecular Design. J.Med.Chem. V. 59 4087 2016.
ISSN: ISSN 0022-2623
PubMed: 26878596
DOI: 10.1021/ACS.JMEDCHEM.5B01875
Page generated: Fri Jul 26 07:14:48 2024

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