Atomistry » Chlorine » PDB 5eaf-5eic » 5edi
Atomistry »
  Chlorine »
    PDB 5eaf-5eic »
      5edi »

Chlorine in PDB 5edi: Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%

Enzymatic activity of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%

All present enzymatic activity of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%, PDB code: 5edi 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) 43.60 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.231, 135.231, 235.395, 90.00, 90.00, 120.00
R / Rfree (%) 18.6 / 23.5

Other elements in 5edi:

The structure of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5% 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 Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5% (pdb code 5edi). 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, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%, PDB code: 5edi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5edi

Go back to Chlorine Binding Sites List in 5edi
Chlorine binding site 1 out of 4 in the Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:49.3
occ:1.00
CL1 A:5M9803 0.0 49.3 1.0
C01 A:5M9803 1.7 39.0 1.0
C02 A:5M9803 2.7 40.9 1.0
C04 A:5M9803 2.8 42.1 1.0
C23 A:5M9803 3.2 41.1 1.0
O A:HOH952 3.5 41.3 1.0
O A:LEU675 3.5 38.2 1.0
CG1 A:VAL678 3.7 40.1 1.0
CA A:LEU675 3.8 38.6 1.0
OG A:SER677 3.9 51.5 1.0
C A:LEU675 3.9 36.1 1.0
CB A:SER677 4.0 43.3 1.0
C03 A:5M9803 4.0 41.3 1.0
N05 A:5M9803 4.1 42.1 1.0
CD2 A:LEU675 4.2 42.0 1.0
CD1 A:ILE692 4.2 40.0 1.0
OH A:TYR524 4.2 48.6 1.0
CB A:LEU675 4.2 40.3 1.0
O A:HOH942 4.3 49.8 1.0
N A:VAL678 4.5 38.4 1.0
C06 A:5M9803 4.6 39.9 1.0
CE2 A:PHE729 4.6 37.8 1.0
O A:ASP674 4.6 38.6 1.0
N A:SER677 4.7 36.9 1.0
CA A:SER677 4.8 39.9 1.0
CG A:LEU675 4.8 42.1 1.0
O A:HOH906 4.9 33.0 1.0
CB A:VAL678 5.0 42.0 1.0
N A:CYS676 5.0 36.4 1.0
CZ A:PHE729 5.0 39.0 1.0

Chlorine binding site 2 out of 4 in 5edi

Go back to Chlorine Binding Sites List in 5edi
Chlorine binding site 2 out of 4 in the Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5% within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:49.9
occ:1.00
CL1 B:5M9803 0.0 49.9 1.0
C01 B:5M9803 1.7 41.8 1.0
C02 B:5M9803 2.7 42.4 1.0
C04 B:5M9803 2.8 41.3 1.0
O B:HOH938 3.1 49.4 1.0
C23 B:5M9803 3.2 37.6 1.0
O B:LEU675 3.4 38.1 1.0
CB B:SER677 3.7 44.3 1.0
CA B:LEU675 3.7 36.4 1.0
CG1 B:VAL678 3.8 40.7 1.0
C B:LEU675 3.9 37.2 1.0
OH B:TYR524 3.9 43.7 1.0
CD2 B:LEU675 4.0 38.8 1.0
C03 B:5M9803 4.0 42.0 1.0
OG B:SER677 4.1 55.7 1.0
N05 B:5M9803 4.1 42.0 1.0
CD1 B:ILE692 4.1 40.4 1.0
CB B:LEU675 4.2 37.7 1.0
O B:HOH949 4.4 37.0 1.0
N B:SER677 4.5 42.7 1.0
N B:VAL678 4.5 45.0 1.0
CE2 B:PHE729 4.6 36.7 1.0
CA B:SER677 4.6 45.1 1.0
O B:ASP674 4.6 34.1 1.0
C06 B:5M9803 4.6 41.5 1.0
CG B:LEU675 4.7 39.6 1.0
C B:SER677 4.9 47.2 1.0
CZ B:TYR524 4.9 42.2 1.0
N B:CYS676 5.0 38.7 1.0
N B:LEU675 5.0 36.3 1.0

Chlorine binding site 3 out of 4 in 5edi

Go back to Chlorine Binding Sites List in 5edi
Chlorine binding site 3 out of 4 in the Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5% within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:47.7
occ:1.00
CL1 C:5M9803 0.0 47.7 1.0
C01 C:5M9803 1.7 42.2 1.0
C02 C:5M9803 2.7 42.3 1.0
C04 C:5M9803 2.8 42.0 1.0
OG C:SER677 3.1 52.7 1.0
C23 C:5M9803 3.2 41.5 1.0
O C:HOH930 3.4 48.5 1.0
O C:LEU675 3.6 38.3 1.0
CG1 C:VAL678 3.8 41.6 1.0
OH C:TYR524 3.9 46.4 1.0
CA C:LEU675 4.0 35.4 1.0
CD1 C:ILE692 4.0 46.9 1.0
C C:LEU675 4.0 34.5 1.0
C03 C:5M9803 4.0 45.3 1.0
N05 C:5M9803 4.1 44.8 1.0
O C:HOH943 4.1 44.1 1.0
CD2 C:LEU675 4.2 34.4 1.0
CB C:SER677 4.3 47.1 1.0
CB C:LEU675 4.5 36.8 1.0
N C:VAL678 4.5 41.8 1.0
C06 C:5M9803 4.6 44.7 1.0
O C:ASP674 4.6 37.8 1.0
CE2 C:PHE729 4.6 45.1 1.0
N C:SER677 4.6 40.8 1.0
CA C:SER677 4.8 47.4 1.0
CZ C:TYR524 4.9 45.3 1.0
O C:HOH987 4.9 46.6 1.0
CZ C:PHE729 4.9 41.6 1.0
C C:SER677 5.0 46.1 1.0

Chlorine binding site 4 out of 4 in 5edi

Go back to Chlorine Binding Sites List in 5edi
Chlorine binding site 4 out of 4 in the Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human PDE10A, 6-Chloro-5,8-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl- 2H-[1,2,4]Triazol-3-Yl)-Ethyl]-[1,2,4]Triazolo[1,5-A]Pyridine, 2.20A, H3, Rfree=23.5% within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:70.1
occ:1.00
CL1 D:5M9803 0.0 70.1 1.0
C01 D:5M9803 1.7 58.7 1.0
C04 D:5M9803 2.7 57.7 1.0
C02 D:5M9803 2.7 58.5 1.0
C23 D:5M9803 3.1 53.3 1.0
OG D:SER677 3.2 76.3 1.0
O D:LEU675 3.4 57.0 1.0
CG1 D:VAL678 3.8 60.1 1.0
C D:LEU675 3.9 57.4 1.0
CA D:LEU675 3.9 59.8 1.0
CD1 D:ILE692 4.0 63.0 1.0
OH D:TYR524 4.0 78.1 1.0
C03 D:5M9803 4.1 58.0 1.0
N05 D:5M9803 4.1 60.1 1.0
CB D:SER677 4.3 66.8 1.0
O D:HOH908 4.3 59.4 1.0
N D:VAL678 4.4 57.9 1.0
CB D:LEU675 4.5 59.5 1.0
N D:SER677 4.6 62.3 1.0
CD2 D:LEU675 4.6 61.2 1.0
C06 D:5M9803 4.6 56.2 1.0
CE2 D:PHE729 4.6 57.1 1.0
CA D:SER677 4.8 65.2 1.0
O D:ASP674 4.8 60.6 1.0
CB D:VAL678 4.9 58.6 1.0
C D:SER677 4.9 62.5 1.0
O D:HOH902 5.0 58.5 1.0
N D:CYS676 5.0 55.9 1.0
CZ D:TYR524 5.0 73.5 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: Sat Jul 12 01:39:01 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy