Atomistry » Chlorine » PDB 5eae-5ei4 » 5edg
Atomistry »
  Chlorine »
    PDB 5eae-5ei4 »
      5edg »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy