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Chlorine in PDB 5ede: Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A

Enzymatic activity of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A

All present enzymatic activity of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A, PDB code: 5ede 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) 43.73 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.610, 135.610, 235.660, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 24.2

Other elements in 5ede:

The structure of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A 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 in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A (pdb code 5ede). 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 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A, PDB code: 5ede:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ede

Go back to Chlorine Binding Sites List in 5ede
Chlorine binding site 1 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


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 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:43.9
occ:1.00
 CL1 A:5M6804 0.0 43.9 1.0
C17 A:5M6804 1.8 36.9 1.0
C20 A:5M6804 2.7 36.5 1.0
C19 A:5M6804 2.8 34.7 1.0
O A:HOH994 3.1 26.7 1.0
O A:LEU675 3.2 25.2 1.0
CB A:SER677 3.6 31.0 1.0
C A:LEU675 3.6 25.9 1.0
CA A:LEU675 3.7 26.7 1.0
CG1 A:VAL678 3.7 26.2 1.0
OH A:TYR524 3.8 30.0 1.0
N A:SER677 3.9 26.2 1.0
C14 A:5M6804 4.1 36.7 1.0
C15 A:5M6804 4.1 36.6 1.0
N A:VAL678 4.1 29.5 1.0
CD1 A:ILE692 4.2 28.6 1.0
CA A:SER677 4.2 29.5 1.0
CB A:LEU675 4.3 27.7 1.0
OG A:SER677 4.4 34.1 1.0
O A:ASP674 4.4 26.1 1.0
O A:HOH971 4.4 29.3 1.0
CD2 A:LEU675 4.5 29.4 1.0
C A:SER677 4.5 30.3 1.0
C10 A:5M6804 4.6 36.0 1.0
N A:CYS676 4.6 24.0 1.0
CZ A:TYR524 4.8 24.3 1.0
CB A:VAL678 4.8 29.9 1.0
O A:HOH977 4.8 23.1 1.0
N A:LEU675 4.9 26.6 1.0
C A:CYS676 4.9 25.9 1.0
CA A:VAL678 5.0 28.6 1.0

Chlorine binding site 2 out of 4 in 5ede

Go back to Chlorine Binding Sites List in 5ede
Chlorine binding site 2 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


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 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl804

b:40.6
occ:1.00
 CL1 B:5M6804 0.0 40.6 1.0
C17 B:5M6804 1.8 34.3 1.0
C19 B:5M6804 2.7 33.1 1.0
C20 B:5M6804 2.8 37.7 1.0
O B:HOH923 3.1 36.0 1.0
CB B:SER677 3.2 32.1 1.0
O B:LEU675 3.3 23.5 1.0
C B:LEU675 3.7 23.9 1.0
OH B:TYR524 3.7 28.0 1.0
CG1 B:VAL678 3.8 29.7 1.0
N B:SER677 3.8 30.2 1.0
CA B:LEU675 3.9 23.2 1.0
CD1 B:ILE692 3.9 21.5 1.0
CA B:SER677 4.0 32.2 1.0
C15 B:5M6804 4.0 38.1 1.0
C14 B:5M6804 4.1 35.0 1.0
OG B:SER677 4.1 42.0 1.0
N B:VAL678 4.2 32.1 1.0
O B:ASP674 4.3 22.2 1.0
CD2 B:LEU675 4.4 25.8 1.0
O B:HOH992 4.4 30.6 1.0
N B:CYS676 4.5 25.6 1.0
C B:SER677 4.5 32.7 1.0
C10 B:5M6804 4.5 38.1 1.0
CB B:LEU675 4.5 23.4 1.0
CZ B:TYR524 4.8 24.8 1.0
C B:CYS676 4.9 28.3 1.0
CB B:VAL678 4.9 31.1 1.0
N B:LEU675 5.0 22.8 1.0

Chlorine binding site 3 out of 4 in 5ede

Go back to Chlorine Binding Sites List in 5ede
Chlorine binding site 3 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


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 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:42.0
occ:1.00
 CL1 C:5M6803 0.0 42.0 1.0
C17 C:5M6803 1.7 32.8 1.0
C20 C:5M6803 2.7 36.0 1.0
C19 C:5M6803 2.7 35.6 1.0
O C:HOH962 3.1 31.1 1.0
CB C:SER677 3.4 32.0 1.0
O C:LEU675 3.4 24.4 1.0
OH C:TYR524 3.6 34.9 1.0
CD1 C:ILE692 3.7 30.4 1.0
C C:LEU675 3.8 24.5 1.0
CG1 C:VAL678 3.8 25.3 1.0
N C:SER677 3.9 29.2 1.0
C14 C:5M6803 4.0 34.5 1.0
CA C:LEU675 4.0 24.0 1.0
C15 C:5M6803 4.0 34.6 1.0
CA C:SER677 4.0 30.6 1.0
N C:VAL678 4.1 29.1 1.0
OG C:SER677 4.2 38.0 1.0
O C:HOH1031 4.3 26.9 1.0
C C:SER677 4.4 30.0 1.0
O C:ASP674 4.4 25.4 1.0
C10 C:5M6803 4.5 36.1 1.0
CZ C:TYR524 4.5 28.5 1.0
CD2 C:LEU675 4.6 27.2 1.0
N C:CYS676 4.7 25.9 1.0
CB C:LEU675 4.7 24.7 1.0
O C:HOH990 4.7 24.9 1.0
CB C:VAL678 4.9 28.1 1.0
C C:CYS676 5.0 28.2 1.0

Chlorine binding site 4 out of 4 in 5ede

Go back to Chlorine Binding Sites List in 5ede
Chlorine binding site 4 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


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 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:46.5
occ:1.00
 CL1 D:5M6803 0.0 46.5 1.0
C17 D:5M6803 1.7 36.9 1.0
C20 D:5M6803 2.7 43.8 1.0
C19 D:5M6803 2.8 38.8 1.0
CB D:SER677 3.2 39.8 1.0
O D:LEU675 3.4 31.5 1.0
C D:LEU675 3.7 34.4 1.0
OH D:TYR524 3.8 43.0 1.0
N D:SER677 3.8 37.8 1.0
CD1 D:ILE692 3.9 39.9 1.0
CA D:LEU675 3.9 33.6 1.0
CA D:SER677 3.9 39.0 1.0
CG1 D:VAL678 4.0 35.3 1.0
C14 D:5M6803 4.0 39.2 1.0
N D:VAL678 4.0 36.4 1.0
C15 D:5M6803 4.0 39.5 1.0
OG D:SER677 4.2 43.9 1.0
C D:SER677 4.3 37.5 1.0
C10 D:5M6803 4.5 41.1 1.0
O D:ASP674 4.5 32.4 1.0
N D:CYS676 4.5 34.2 1.0
O D:HOH949 4.6 31.7 1.0
CD2 D:LEU675 4.7 36.0 1.0
CZ D:TYR524 4.7 37.3 1.0
CB D:LEU675 4.7 35.1 1.0
O D:HOH948 4.7 29.2 1.0
CB D:VAL678 4.9 36.4 1.0
C D:CYS676 4.9 37.1 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 07:14:45 2024

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